(5R,7S)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C32H36ClN3O4 — CID 87048756

IUPAC(5R,7S)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC1CCCC(NC(=O)C2N(C(C)c3ccccc3)C(=O)[C@@H]3C(C(=O)Nc4cccc(Cl)c4)[C@@H]4C=CC23O4)C1C
InChIInChI=1S/C32H36ClN3O4/c1-18-9-7-14-24(19(18)2)35-30(38)28-32-16-15-25(40-32)26(29(37)34-23-13-8-12-22(33)17-23)27(32)31(39)36(28)20(3)21-10-5-4-6-11-21/h4-6,8,10-13,15-20,24-28H,7,9,14H2,1-3H3,(H,34,37)(H,35,38)/t18?,19?,20?,24?,25-,26?,27-,28?,32?/m0/s1
InChIKeySLRNAIGLPNUOFI-XTEKXURCSA-N
MW562.11 g/mol
LogP5.13
Rot. Bonds6

About (5R,7S)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(5R,7S)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87048756) has the molecular formula C32H36ClN3O4 and a molecular weight of 562.11 g/mol. Its IUPAC name is (5R,7S)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,7S)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID87048756
Molecular FormulaC32H36ClN3O4
Molecular Weight562.11 g/mol
Exact Mass561.24
IUPAC Name(5R,7S)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC1CCCC(NC(=O)C2N(C(C)c3ccccc3)C(=O)[C@@H]3C(C(=O)Nc4cccc(Cl)c4)[C@@H]4C=CC23O4)C1C
InChIInChI=1S/C32H36ClN3O4/c1-18-9-7-14-24(19(18)2)35-30(38)28-32-16-15-25(40-32)26(29(37)34-23-13-8-12-22(33)17-23)27(32)31(39)36(28)20(3)21-10-5-4-6-11-21/h4-6,8,10-13,15-20,24-28H,7,9,14H2,1-3H3,(H,34,37)(H,35,38)/t18?,19?,20?,24?,25-,26?,27-,28?,32?/m0/s1
InChIKeySLRNAIGLPNUOFI-XTEKXURCSA-N
XLogP5.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.11
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,5R,6S,7S)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436156
(1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437335
(1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435137
(1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435135
(1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435278
6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4131437
(1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436531
(1S,2R,5R,6S,7S)-3-[(2S)-butan-2-yl]-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435492
(1S,2R,5R,6R,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435930
(1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(2-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437439
(1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437031
(5R,7S)-6-N-(3-chlorophenyl)-3-[2-(diethylamino)ethyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87048755

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (5R,7S)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87048756) is (5R,7S)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (5R,7S)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (5R,7S)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC1CCCC(NC(=O)C2N(C(C)c3ccccc3)C(=O)[C@@H]3C(C(=O)Nc4cccc(Cl)c4)[C@@H]4C=CC23O4)C1C.
What is the InChIKey of (5R,7S)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is SLRNAIGLPNUOFI-XTEKXURCSA-N. The full InChI is InChI=1S/C32H36ClN3O4/c1-18-9-7-14-24(19(18)2)35-30(38)28-32-16-15-25(40-32)26(29(37)34-23-13-8-12-22(33)17-23)27(32)31(39)36(28)20(3)21-10-5-4-6-11-21/h4-6,8,10-13,15-20,24-28H,7,9,14H2,1-3H3,(H,34,37)(H,35,38)/t18?,19?,20?,24?,25-,26?,27-,28?,32?/m0/s1.
What are the key properties of (5R,7S)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(5R,7S)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 562.11 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87048756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).