(1R,10S,11S,15R)-13-(3-chlorophenyl)-10-(4-hydroxy-3-methylphenyl)-4-methyl-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C32H27ClN4O5 — CID 6640229

IUPAC(1R,10S,11S,15R)-13-(3-chlorophenyl)-10-(4-hydroxy-3-methylphenyl)-4-methyl-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCc1cc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]23c2ccccc2)ccc1O
InChIInChI=1S/C32H27ClN4O5/c1-18-15-19(11-12-26(18)38)27-23-13-14-35-30(41)34(2)31(42)37(35)25(23)17-24-28(39)36(22-10-6-9-21(33)16-22)29(40)32(24,27)20-7-4-3-5-8-20/h3-13,15-16,24-25,27,38H,14,17H2,1-2H3/t24-,25+,27-,32+/m0/s1
InChIKeyWCMCEVPGNLTJMS-JXTSQZHFSA-N
MW583.04 g/mol
LogP3.81
Rot. Bonds3

About (1R,10S,11S,15R)-13-(3-chlorophenyl)-10-(4-hydroxy-3-methylphenyl)-4-methyl-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

(1R,10S,11S,15R)-13-(3-chlorophenyl)-10-(4-hydroxy-3-methylphenyl)-4-methyl-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6640229) has the molecular formula C32H27ClN4O5 and a molecular weight of 583.04 g/mol. Its IUPAC name is (1R,10S,11S,15R)-13-(3-chlorophenyl)-10-(4-hydroxy-3-methylphenyl)-4-methyl-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

Compound Name(1R,10S,11S,15R)-13-(3-chlorophenyl)-10-(4-hydroxy-3-methylphenyl)-4-methyl-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID6640229
Molecular FormulaC32H27ClN4O5
Molecular Weight583.04 g/mol
Exact Mass582.17
IUPAC Name(1R,10S,11S,15R)-13-(3-chlorophenyl)-10-(4-hydroxy-3-methylphenyl)-4-methyl-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCc1cc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]23c2ccccc2)ccc1O
InChIInChI=1S/C32H27ClN4O5/c1-18-15-19(11-12-26(18)38)27-23-13-14-35-30(41)34(2)31(42)37(35)25(23)17-24-28(39)36(22-10-6-9-21(33)16-22)29(40)32(24,27)20-7-4-3-5-8-20/h3-13,15-16,24-25,27,38H,14,17H2,1-2H3/t24-,25+,27-,32+/m0/s1
InChIKeyWCMCEVPGNLTJMS-JXTSQZHFSA-N
XLogP3.81
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.04
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,10S,11S,15R)-13-(3-chlorophenyl)-10-(4-hydroxy-3-methylphenyl)-4-methyl-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone with MolForge

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Related Compounds

(1R,10S,11S,15R)-13-(3-chlorophenyl)-10-(4-hydroxy-3-methylphenyl)-4,11-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640230
(1R,10S,11S,15R)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-13-(3-chlorophenyl)-4-methyl-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640271
(1R,10R,11S,15R)-13-(3-chlorophenyl)-10-(3-ethoxy-2-hydroxyphenyl)-4-methyl-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640127
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-hydroxy-6-(4-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652719
8-(3-chlorophenyl)-6-(4-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4150887
13-(3-chlorophenyl)-10-(4-hydroxy-2-methoxyphenyl)-4,11-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 3374760
(1R,10S,11S,15R)-13-(3-chlorophenyl)-10-[4-(2-hydroxyethoxy)phenyl]-4,11-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640320
13-(3-chlorophenyl)-10-(2-hydroxy-4-phenylmethoxyphenyl)-4,11-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 5197046
[3-[8-(3-chlorophenyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 4099199
8-(3-chlorophenyl)-2-(4-ethylphenyl)-6-(4-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4150131
(1R,10S,11S,15R)-13-(3-chlorophenyl)-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,11-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640296
8-(3-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4118642

Frequently Asked Questions

What is the IUPAC name of (1R,10S,11S,15R)-13-(3-chlorophenyl)-10-(4-hydroxy-3-methylphenyl)-4-methyl-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The IUPAC name of (1R,10S,11S,15R)-13-(3-chlorophenyl)-10-(4-hydroxy-3-methylphenyl)-4-methyl-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6640229) is (1R,10S,11S,15R)-13-(3-chlorophenyl)-10-(4-hydroxy-3-methylphenyl)-4-methyl-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.
What is the SMILES notation for (1R,10S,11S,15R)-13-(3-chlorophenyl)-10-(4-hydroxy-3-methylphenyl)-4-methyl-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The canonical SMILES for (1R,10S,11S,15R)-13-(3-chlorophenyl)-10-(4-hydroxy-3-methylphenyl)-4-methyl-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is Cc1cc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]23c2ccccc2)ccc1O.
What is the InChIKey of (1R,10S,11S,15R)-13-(3-chlorophenyl)-10-(4-hydroxy-3-methylphenyl)-4-methyl-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The InChIKey is WCMCEVPGNLTJMS-JXTSQZHFSA-N. The full InChI is InChI=1S/C32H27ClN4O5/c1-18-15-19(11-12-26(18)38)27-23-13-14-35-30(41)34(2)31(42)37(35)25(23)17-24-28(39)36(22-10-6-9-21(33)16-22)29(40)32(24,27)20-7-4-3-5-8-20/h3-13,15-16,24-25,27,38H,14,17H2,1-2H3/t24-,25+,27-,32+/m0/s1.
What are the key properties of (1R,10S,11S,15R)-13-(3-chlorophenyl)-10-(4-hydroxy-3-methylphenyl)-4-methyl-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
(1R,10S,11S,15R)-13-(3-chlorophenyl)-10-(4-hydroxy-3-methylphenyl)-4-methyl-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 583.04 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11S,15R)-13-(3-chlorophenyl)-10-(4-hydroxy-3-methylphenyl)-4-methyl-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 6640229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).