4-chloro-18-methoxy-20-oxa-1,8,12,14,23,32-hexazapentacyclo[24.2.2.13,7.19,13.115,19]tritriaconta-3,5,7(33),9(32),10,12,15(31),16,18-nonaen-24-one

C27H31ClN6O3 — CID 66694067

IUPAC4-chloro-18-methoxy-20-oxa-1,8,12,14,23,32-hexazapentacyclo[24.2.2.13,7.19,13.115,19]tritriaconta-3,5,7(33),9(32),10,12,15(31),16,18-nonaen-24-one
SMILESCOc1ccc2cc1OCCNC(=O)CC1CCN(CC1)Cc1cc(ccc1Cl)Nc1ccnc(n1)N2
InChIInChI=1S/C27H31ClN6O3/c1-36-23-5-3-21-16-24(23)37-13-10-29-26(35)14-18-7-11-34(12-8-18)17-19-15-20(2-4-22(19)28)31-25-6-9-30-27(32-21)33-25/h2-6,9,15-16,18H,7-8,10-14,17H2,1H3,(H,29,35)(H2,30,31,32,33)
InChIKeyJDQPYCIVDUMBLX-UHFFFAOYSA-N
MW523.04 g/mol
LogP4.74
Rot. Bonds1

About 4-chloro-18-methoxy-20-oxa-1,8,12,14,23,32-hexazapentacyclo[24.2.2.13,7.19,13.115,19]tritriaconta-3,5,7(33),9(32),10,12,15(31),16,18-nonaen-24-one

4-chloro-18-methoxy-20-oxa-1,8,12,14,23,32-hexazapentacyclo[24.2.2.13,7.19,13.115,19]tritriaconta-3,5,7(33),9(32),10,12,15(31),16,18-nonaen-24-one (PubChem CID 66694067) has the molecular formula C27H31ClN6O3 and a molecular weight of 523.04 g/mol. Its IUPAC name is 4-chloro-18-methoxy-20-oxa-1,8,12,14,23,32-hexazapentacyclo[24.2.2.13,7.19,13.115,19]tritriaconta-3,5,7(33),9(32),10,12,15(31),16,18-nonaen-24-one.

Molecular Properties

Compound Name4-chloro-18-methoxy-20-oxa-1,8,12,14,23,32-hexazapentacyclo[24.2.2.13,7.19,13.115,19]tritriaconta-3,5,7(33),9(32),10,12,15(31),16,18-nonaen-24-one
PubChem CID66694067
Molecular FormulaC27H31ClN6O3
Molecular Weight523.04 g/mol
Exact Mass522.21
IUPAC Name4-chloro-18-methoxy-20-oxa-1,8,12,14,23,32-hexazapentacyclo[24.2.2.13,7.19,13.115,19]tritriaconta-3,5,7(33),9(32),10,12,15(31),16,18-nonaen-24-one
SMILESCOc1ccc2cc1OCCNC(=O)CC1CCN(CC1)Cc1cc(ccc1Cl)Nc1ccnc(n1)N2
InChIInChI=1S/C27H31ClN6O3/c1-36-23-5-3-21-16-24(23)37-13-10-29-26(35)14-18-7-11-34(12-8-18)17-19-15-20(2-4-22(19)28)31-25-6-9-30-27(32-21)33-25/h2-6,9,15-16,18H,7-8,10-14,17H2,1H3,(H,29,35)(H2,30,31,32,33)
InChIKeyJDQPYCIVDUMBLX-UHFFFAOYSA-N
XLogP4.74
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.04
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-chloro-18-methoxy-20-oxa-1,8,12,14,23,32-hexazapentacyclo[24.2.2.13,7.19,13.115,19]tritriaconta-3,5,7(33),9(32),10,12,15(31),16,18-nonaen-24-one with MolForge

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Related Compounds

4-chloro-26-hydroxy-18-methoxy-20-oxa-1,8,10,12,14,23-hexazapentacyclo[23.3.1.13,7.19,13.115,19]dotriaconta-3,5,7(32),9(31),10,12,15(30),16,18-nonaen-24-one
CID 59375853
24-chloro-12-methoxy-21-methyl-14-oxa-2,4,6,8,17,21-hexazatetracyclo[21.3.1.13,7.19,13]nonacosa-1(27),3(29),4,6,9(28),10,12,23,25-nonaen-18-one
CID 11670241
24-chloro-12-methoxy-21-methyl-14-oxa-2,4,6,8,21-pentazatetracyclo[21.3.1.13,7.19,13]nonacosa-1(27),3(29),4,6,9(28),10,12,23,25-nonaen-18-one
CID 159145103
18-methoxy-25-(2-phenylethyl)-20-oxa-8,10,12,14,23,26,29-heptazapentacyclo[27.2.2.13,7.19,13.115,19]hexatriaconta-3(36),4,6,9(35),10,12,15(34),16,18-nonaene-24,27-dione
CID 59375724
7-chloro-19-methoxy-2-methyl-21-oxa-2,11,13,15,25,29-hexazapentacyclo[27.2.2.14,8.110,14.116,20]hexatriaconta-4(36),5,7,10(35),11,13,16(34),17,19-nonaen-26-one
CID 149165130
17-chloro-19-oxa-1,8,12,14,23,27,34-heptazapentacyclo[25.2.2.215,18.13,7.19,13]pentatriaconta-3(35),4,6,9(34),10,12,15,17,32-nonaen-24-one
CID 59375806
10-chloro-28-methoxy-26-oxa-2,4,6,15,22-pentazapentacyclo[25.3.1.13,7.19,13.015,20]tritriaconta-1(31),3,5,7(33),9,11,13(32),27,29-nonaen-21-one
CID 162144208
29-methoxy-14,27-dioxa-2,4,6,8,17,24-hexazapentacyclo[26.3.1.13,7.19,13.017,21]tetratriaconta-1(32),3,5,7(34),9(33),10,12,28,30-nonaene-16,23-dione
CID 59375860
16-(iodomethyl)-18-oxa-1,7,11,13,22,26,33-heptazapentacyclo[24.2.2.23,6.214,17.18,12]pentatriaconta-3(35),4,6(34),8(33),9,11,14,16,31-nonaen-23-one
CID 89429431
11-chloro-23-ethyl-15-oxa-2,6,8,19,23,30-hexazatetracyclo[23.2.2.13,7.09,14]triaconta-1(27),3(30),4,6,9(14),10,12,25,28-nonaen-20-one
CID 11663010
12-methoxy-19-(2-methylpropyl)-14,23-dioxa-2,4,6,8,17,20-hexazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3(30),4,6,9(29),10,12,24,27-nonaene-18,21-dione
CID 59375855
11-morpholin-4-yl-22-oxa-5,7,14,19,31-pentazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(26),2(31),3,5,8(30),9,11,23(27),24-nonaen-18-one
CID 70804689

Frequently Asked Questions

What is the IUPAC name of 4-chloro-18-methoxy-20-oxa-1,8,12,14,23,32-hexazapentacyclo[24.2.2.13,7.19,13.115,19]tritriaconta-3,5,7(33),9(32),10,12,15(31),16,18-nonaen-24-one?
The IUPAC name of 4-chloro-18-methoxy-20-oxa-1,8,12,14,23,32-hexazapentacyclo[24.2.2.13,7.19,13.115,19]tritriaconta-3,5,7(33),9(32),10,12,15(31),16,18-nonaen-24-one (CID 66694067) is 4-chloro-18-methoxy-20-oxa-1,8,12,14,23,32-hexazapentacyclo[24.2.2.13,7.19,13.115,19]tritriaconta-3,5,7(33),9(32),10,12,15(31),16,18-nonaen-24-one.
What is the SMILES notation for 4-chloro-18-methoxy-20-oxa-1,8,12,14,23,32-hexazapentacyclo[24.2.2.13,7.19,13.115,19]tritriaconta-3,5,7(33),9(32),10,12,15(31),16,18-nonaen-24-one?
The canonical SMILES for 4-chloro-18-methoxy-20-oxa-1,8,12,14,23,32-hexazapentacyclo[24.2.2.13,7.19,13.115,19]tritriaconta-3,5,7(33),9(32),10,12,15(31),16,18-nonaen-24-one is COc1ccc2cc1OCCNC(=O)CC1CCN(CC1)Cc1cc(ccc1Cl)Nc1ccnc(n1)N2.
What is the InChIKey of 4-chloro-18-methoxy-20-oxa-1,8,12,14,23,32-hexazapentacyclo[24.2.2.13,7.19,13.115,19]tritriaconta-3,5,7(33),9(32),10,12,15(31),16,18-nonaen-24-one?
The InChIKey is JDQPYCIVDUMBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O3/c1-36-23-5-3-21-16-24(23)37-13-10-29-26(35)14-18-7-11-34(12-8-18)17-19-15-20(2-4-22(19)28)31-25-6-9-30-27(32-21)33-25/h2-6,9,15-16,18H,7-8,10-14,17H2,1H3,(H,29,35)(H2,30,31,32,33).
What are the key properties of 4-chloro-18-methoxy-20-oxa-1,8,12,14,23,32-hexazapentacyclo[24.2.2.13,7.19,13.115,19]tritriaconta-3,5,7(33),9(32),10,12,15(31),16,18-nonaen-24-one?
4-chloro-18-methoxy-20-oxa-1,8,12,14,23,32-hexazapentacyclo[24.2.2.13,7.19,13.115,19]tritriaconta-3,5,7(33),9(32),10,12,15(31),16,18-nonaen-24-one has a molecular weight of 523.04 g/mol, XLogP of 4.74, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-18-methoxy-20-oxa-1,8,12,14,23,32-hexazapentacyclo[24.2.2.13,7.19,13.115,19]tritriaconta-3,5,7(33),9(32),10,12,15(31),16,18-nonaen-24-one is sourced from PubChem (CID 66694067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).