17-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-cyclohexyl-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid

C43H39ClN4O5 — CID 25268840

IUPAC17-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-cyclohexyl-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid
SMILESCOc1ccc(-c2ccc(Cl)cc2-c2ccc3c4c(ccc3n2)-c2c(C3CCCCC3)c3ccc(C(=O)O)nc3n2C(C(=O)N2CCOCC2)C4)cc1
InChIInChI=1S/C43H39ClN4O5/c1-52-28-10-7-25(8-11-28)29-12-9-27(44)23-34(29)36-16-13-30-33-24-38(42(49)47-19-21-53-22-20-47)48-40(31(33)14-17-35(30)45-36)39(26-5-3-2-4-6-26)32-15-18-37(43(50)51)46-41(32)48/h7-18,23,26,38H,2-6,19-22,24H2,1H3,(H,50,51)
InChIKeySHHMKZBIFFDJKG-UHFFFAOYSA-N
MW727.26 g/mol
LogP8.95
Rot. Bonds6

About 17-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-cyclohexyl-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid

17-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-cyclohexyl-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid (PubChem CID 25268840) has the molecular formula C43H39ClN4O5 and a molecular weight of 727.26 g/mol. Its IUPAC name is 17-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-cyclohexyl-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid.

Molecular Properties

Compound Name17-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-cyclohexyl-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid
PubChem CID25268840
Molecular FormulaC43H39ClN4O5
Molecular Weight727.26 g/mol
Exact Mass726.26
IUPAC Name17-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-cyclohexyl-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid
SMILESCOc1ccc(-c2ccc(Cl)cc2-c2ccc3c4c(ccc3n2)-c2c(C3CCCCC3)c3ccc(C(=O)O)nc3n2C(C(=O)N2CCOCC2)C4)cc1
InChIInChI=1S/C43H39ClN4O5/c1-52-28-10-7-25(8-11-28)29-12-9-27(44)23-34(29)36-16-13-30-33-24-38(42(49)47-19-21-53-22-20-47)48-40(31(33)14-17-35(30)45-36)39(26-5-3-2-4-6-26)32-15-18-37(43(50)51)46-41(32)48/h7-18,23,26,38H,2-6,19-22,24H2,1H3,(H,50,51)
InChIKeySHHMKZBIFFDJKG-UHFFFAOYSA-N
XLogP8.95
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.26
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 17-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-cyclohexyl-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid with MolForge

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Related Compounds

18-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
CID 59665006
20-[2-(4-chlorophenyl)-5-ethoxyphenyl]-3-cyclohexyl-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid
CID 25266360
N-(benzenesulfonyl)-17-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxamide
CID 59665005
3-cyclohexyl-17-(4-methoxyphenyl)-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6,11-dicarboxamide
CID 143615783
2-[3-cyclohexyl-2-[2-(3-methoxyphenyl)quinolin-6-yl]indol-1-yl]-1-morpholin-4-ylethanone
CID 141146520
5-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-6-cyclohexyl-4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 25031909
3-cyclohexyl-2-[2-(2-ethoxy-4-methylpyrimidin-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
CID 11563605
13-cyclohexyl-3-methoxy-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbaldehyde
CID 143186581
3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-11-(morpholine-4-carbonyl)-12-oxo-10,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4(9),5,7,14,16,18,20-nonaene-7-carboxylic acid
CID 59664878
methyl 13-cyclohexyl-3-methoxy-6-[5-(3-morpholin-4-yl-3-oxopropyl)-1,3-oxazol-2-yl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 24740195
3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(morpholine-4-carbonyl)indole-6-carboxylic acid
CID 69360012
3-cyclohexyl-18-(2,5-dimethylthiophen-3-yl)-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
CID 59664920

Frequently Asked Questions

What is the IUPAC name of 17-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-cyclohexyl-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid?
The IUPAC name of 17-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-cyclohexyl-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid (CID 25268840) is 17-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-cyclohexyl-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid.
What is the SMILES notation for 17-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-cyclohexyl-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid?
The canonical SMILES for 17-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-cyclohexyl-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid is COc1ccc(-c2ccc(Cl)cc2-c2ccc3c4c(ccc3n2)-c2c(C3CCCCC3)c3ccc(C(=O)O)nc3n2C(C(=O)N2CCOCC2)C4)cc1.
What is the InChIKey of 17-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-cyclohexyl-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid?
The InChIKey is SHHMKZBIFFDJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39ClN4O5/c1-52-28-10-7-25(8-11-28)29-12-9-27(44)23-34(29)36-16-13-30-33-24-38(42(49)47-19-21-53-22-20-47)48-40(31(33)14-17-35(30)45-36)39(26-5-3-2-4-6-26)32-15-18-37(43(50)51)46-41(32)48/h7-18,23,26,38H,2-6,19-22,24H2,1H3,(H,50,51).
What are the key properties of 17-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-cyclohexyl-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid?
17-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-cyclohexyl-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid has a molecular weight of 727.26 g/mol, XLogP of 8.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-cyclohexyl-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid is sourced from PubChem (CID 25268840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).