11-(4-acetylpiperazin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;11-(4-carbamoylpiperidin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-11-(cyclopropylmethylamino)-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-piperidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-pyrrolidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide

C135H143Cl5N22O22 — CID 159176201

IUPAC11-(4-acetylpiperazin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;11-(4-carbamoylpiperidin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-11-(cyclopropylmethylamino)-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-piperidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-pyrrolidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide
SMILESCC(=O)N1CCN(c2cc3c4c(c2)c(=O)c(C(=O)NCCN2CCOCC2)cn4-c2ccc(Cl)cc2O3)CC1.NC(=O)C1CCN(c2cc3c4c(c2)c(=O)c(C(=O)NCCN2CCOCC2)cn4-c2ccc(Cl)cc2O3)CC1.O=C(NCCN1CCOCC1)c1cn2c3c(cc(N4CCCC4)cc3c1=O)Oc1cc(Cl)ccc1-2.O=C(NCCN1CCOCC1)c1cn2c3c(cc(N4CCCCC4)cc3c1=O)Oc1cc(Cl)ccc1-2.O=C(NCCN1CCOCC1)c1cn2c3c(cc(NCC4CC4)cc3c1=O)Oc1cc(Cl)ccc1-2
InChIInChI=1S/2C28H30ClN5O5.C27H29ClN4O4.2C26H27ClN4O4/c1-18(35)32-6-8-33(9-7-32)20-15-21-26-25(16-20)39-24-14-19(29)2-3-23(24)34(26)17-22(27(21)36)28(37)30-4-5-31-10-12-38-13-11-31;29-18-1-2-22-23(13-18)39-24-15-19(33-6-3-17(4-7-33)27(30)36)14-20-25(24)34(22)16-21(26(20)35)28(37)31-5-8-32-9-11-38-12-10-32;28-18-4-5-22-23(14-18)36-24-16-19(31-7-2-1-3-8-31)15-20-25(24)32(22)17-21(26(20)33)27(34)29-6-9-30-10-12-35-13-11-30;27-17-3-4-21-22(11-17)35-23-13-18(29-14-16-1-2-16)12-19-24(23)31(21)15-20(25(19)32)26(33)28-5-6-30-7-9-34-10-8-30;27-17-3-4-21-22(13-17)35-23-15-18(30-6-1-2-7-30)14-19-24(23)31(21)16-20(25(19)32)26(33)28-5-8-29-9-11-34-12-10-29/h2-3,14-17H,4-13H2,1H3,(H,30,37);1-2,13-17H,3-12H2,(H2,30,36)(H,31,37);4-5,14-17H,1-3,6-13H2,(H,29,34);3-4,11-13,15-16,29H,1-2,5-10,14H2,(H,28,33);3-4,13-16H,1-2,5-12H2,(H,28,33)
InChIKeyKMHUFMAHVLDQEF-UHFFFAOYSA-N
MW2603.03 g/mol
LogP15.84
Rot. Bonds28

About 11-(4-acetylpiperazin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;11-(4-carbamoylpiperidin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-11-(cyclopropylmethylamino)-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-piperidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-pyrrolidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide

11-(4-acetylpiperazin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;11-(4-carbamoylpiperidin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-11-(cyclopropylmethylamino)-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-piperidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-pyrrolidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide (PubChem CID 159176201) has the molecular formula C135H143Cl5N22O22 and a molecular weight of 2603.03 g/mol. Its IUPAC name is 11-(4-acetylpiperazin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;11-(4-carbamoylpiperidin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-11-(cyclopropylmethylamino)-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-piperidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-pyrrolidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide.

Molecular Properties

Compound Name11-(4-acetylpiperazin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;11-(4-carbamoylpiperidin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-11-(cyclopropylmethylamino)-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-piperidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-pyrrolidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide
PubChem CID159176201
Molecular FormulaC135H143Cl5N22O22
Molecular Weight2603.03 g/mol
Exact Mass2598.92
IUPAC Name11-(4-acetylpiperazin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;11-(4-carbamoylpiperidin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-11-(cyclopropylmethylamino)-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-piperidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-pyrrolidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide
SMILESCC(=O)N1CCN(c2cc3c4c(c2)c(=O)c(C(=O)NCCN2CCOCC2)cn4-c2ccc(Cl)cc2O3)CC1.NC(=O)C1CCN(c2cc3c4c(c2)c(=O)c(C(=O)NCCN2CCOCC2)cn4-c2ccc(Cl)cc2O3)CC1.O=C(NCCN1CCOCC1)c1cn2c3c(cc(N4CCCC4)cc3c1=O)Oc1cc(Cl)ccc1-2.O=C(NCCN1CCOCC1)c1cn2c3c(cc(N4CCCCC4)cc3c1=O)Oc1cc(Cl)ccc1-2.O=C(NCCN1CCOCC1)c1cn2c3c(cc(NCC4CC4)cc3c1=O)Oc1cc(Cl)ccc1-2
InChIInChI=1S/2C28H30ClN5O5.C27H29ClN4O4.2C26H27ClN4O4/c1-18(35)32-6-8-33(9-7-32)20-15-21-26-25(16-20)39-24-14-19(29)2-3-23(24)34(26)17-22(27(21)36)28(37)30-4-5-31-10-12-38-13-11-31;29-18-1-2-22-23(13-18)39-24-15-19(33-6-3-17(4-7-33)27(30)36)14-20-25(24)34(22)16-21(26(20)35)28(37)31-5-8-32-9-11-38-12-10-32;28-18-4-5-22-23(14-18)36-24-16-19(31-7-2-1-3-8-31)15-20-25(24)32(22)17-21(26(20)33)27(34)29-6-9-30-10-12-35-13-11-30;27-17-3-4-21-22(11-17)35-23-13-18(29-14-16-1-2-16)12-19-24(23)31(21)15-20(25(19)32)26(33)28-5-6-30-7-9-34-10-8-30;27-17-3-4-21-22(13-17)35-23-15-18(30-6-1-2-7-30)14-19-24(23)31(21)16-20(25(19)32)26(33)28-5-8-29-9-11-34-12-10-29/h2-3,14-17H,4-13H2,1H3,(H,30,37);1-2,13-17H,3-12H2,(H2,30,36)(H,31,37);4-5,14-17H,1-3,6-13H2,(H,29,34);3-4,11-13,15-16,29H,1-2,5-10,14H2,(H,28,33);3-4,13-16H,1-2,5-12H2,(H,28,33)
InChIKeyKMHUFMAHVLDQEF-UHFFFAOYSA-N
XLogP15.84
TPSA452.39 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds28
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002603.03
LogP ≤ 515.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

Analyze 11-(4-acetylpiperazin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;11-(4-carbamoylpiperidin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-11-(cyclopropylmethylamino)-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-piperidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-pyrrolidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-chloro-11-(4-methylpiperazin-1-yl)-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide
CID 59751753
5-chloro-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
CID 59751836
5-chloro-11-fluoro-14-oxo-10-(oxolan-2-ylmethylamino)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
CID 59751828
5-chloro-11-fluoro-10-[4-(2-methylpropanoyl)piperazin-1-yl]-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
CID 59751807
10-(4-acetylpiperazin-1-yl)-5-chloro-11-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
CID 59751690
5-chloro-11-fluoro-10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
CID 59751741
4-chloro-10,11-difluoro-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide;ethyl 4-chloro-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
CID 162178057
ethane;11-fluoro-N-(2-morpholin-4-ylethyl)-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide
CID 142953748
11-fluoro-N-(2-morpholin-4-ylethyl)-10-(2-morpholin-4-ylethylamino)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide
CID 58744844
17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-(2-morpholin-4-ylethyl)-21-oxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide
CID 58599101
tert-butyl N-[1-[11-fluoro-15-(3-morpholin-4-ylpropylcarbamoyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate
CID 58744759
18-fluoro-N-(2-morpholin-4-ylethyl)-21-oxo-17-[(3R)-3-(3-pyrrolidin-1-ylpropanoylamino)pyrrolidin-1-yl]-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide
CID 58744767

Frequently Asked Questions

What is the IUPAC name of 11-(4-acetylpiperazin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;11-(4-carbamoylpiperidin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-11-(cyclopropylmethylamino)-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-piperidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-pyrrolidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide?
The IUPAC name of 11-(4-acetylpiperazin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;11-(4-carbamoylpiperidin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-11-(cyclopropylmethylamino)-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-piperidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-pyrrolidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide (CID 159176201) is 11-(4-acetylpiperazin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;11-(4-carbamoylpiperidin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-11-(cyclopropylmethylamino)-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-piperidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-pyrrolidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide.
What is the SMILES notation for 11-(4-acetylpiperazin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;11-(4-carbamoylpiperidin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-11-(cyclopropylmethylamino)-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-piperidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-pyrrolidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide?
The canonical SMILES for 11-(4-acetylpiperazin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;11-(4-carbamoylpiperidin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-11-(cyclopropylmethylamino)-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-piperidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-pyrrolidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide is CC(=O)N1CCN(c2cc3c4c(c2)c(=O)c(C(=O)NCCN2CCOCC2)cn4-c2ccc(Cl)cc2O3)CC1.NC(=O)C1CCN(c2cc3c4c(c2)c(=O)c(C(=O)NCCN2CCOCC2)cn4-c2ccc(Cl)cc2O3)CC1.O=C(NCCN1CCOCC1)c1cn2c3c(cc(N4CCCC4)cc3c1=O)Oc1cc(Cl)ccc1-2.O=C(NCCN1CCOCC1)c1cn2c3c(cc(N4CCCCC4)cc3c1=O)Oc1cc(Cl)ccc1-2.O=C(NCCN1CCOCC1)c1cn2c3c(cc(NCC4CC4)cc3c1=O)Oc1cc(Cl)ccc1-2.
What is the InChIKey of 11-(4-acetylpiperazin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;11-(4-carbamoylpiperidin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-11-(cyclopropylmethylamino)-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-piperidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-pyrrolidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide?
The InChIKey is KMHUFMAHVLDQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H30ClN5O5.C27H29ClN4O4.2C26H27ClN4O4/c1-18(35)32-6-8-33(9-7-32)20-15-21-26-25(16-20)39-24-14-19(29)2-3-23(24)34(26)17-22(27(21)36)28(37)30-4-5-31-10-12-38-13-11-31;29-18-1-2-22-23(13-18)39-24-15-19(33-6-3-17(4-7-33)27(30)36)14-20-25(24)34(22)16-21(26(20)35)28(37)31-5-8-32-9-11-38-12-10-32;28-18-4-5-22-23(14-18)36-24-16-19(31-7-2-1-3-8-31)15-20-25(24)32(22)17-21(26(20)33)27(34)29-6-9-30-10-12-35-13-11-30;27-17-3-4-21-22(11-17)35-23-13-18(29-14-16-1-2-16)12-19-24(23)31(21)15-20(25(19)32)26(33)28-5-6-30-7-9-34-10-8-30;27-17-3-4-21-22(13-17)35-23-15-18(30-6-1-2-7-30)14-19-24(23)31(21)16-20(25(19)32)26(33)28-5-8-29-9-11-34-12-10-29/h2-3,14-17H,4-13H2,1H3,(H,30,37);1-2,13-17H,3-12H2,(H2,30,36)(H,31,37);4-5,14-17H,1-3,6-13H2,(H,29,34);3-4,11-13,15-16,29H,1-2,5-10,14H2,(H,28,33);3-4,13-16H,1-2,5-12H2,(H,28,33).
What are the key properties of 11-(4-acetylpiperazin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;11-(4-carbamoylpiperidin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-11-(cyclopropylmethylamino)-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-piperidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-pyrrolidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide?
11-(4-acetylpiperazin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;11-(4-carbamoylpiperidin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-11-(cyclopropylmethylamino)-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-piperidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-pyrrolidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide has a molecular weight of 2603.03 g/mol, XLogP of 15.84, 28 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-acetylpiperazin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;11-(4-carbamoylpiperidin-1-yl)-5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-11-(cyclopropylmethylamino)-N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-piperidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide;5-chloro-N-(2-morpholin-4-ylethyl)-14-oxo-11-pyrrolidin-1-yl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide is sourced from PubChem (CID 159176201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).