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

C30H31Cl2N3O4 — CID 99748259

IUPAC(1S,2R,5R,6R,7S)-6-N-(3-chloro-4-methylphenyl)-3-[(2-chlorophenyl)methyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(Cc2ccccc2Cl)[C@H]4C(=O)NC2CCCCC2)cc1Cl
InChIInChI=1S/C30H31Cl2N3O4/c1-17-11-12-20(15-22(17)32)34-27(36)24-23-13-14-30(39-23)25(24)29(38)35(16-18-7-5-6-10-21(18)31)26(30)28(37)33-19-8-3-2-4-9-19/h5-7,10-15,19,23-26H,2-4,8-9,16H2,1H3,(H,33,37)(H,34,36)/t23-,24-,25-,26-,30-/m0/s1
InChIKeyCFVMGNLCXQDIJU-WZFWIWBTSA-N
MW568.50 g/mol
LogP5.04
Rot. Bonds6

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

(1S,2R,5R,6R,7S)-6-N-(3-chloro-4-methylphenyl)-3-[(2-chlorophenyl)methyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99748259) has the molecular formula C30H31Cl2N3O4 and a molecular weight of 568.50 g/mol. Its IUPAC name is (1S,2R,5R,6R,7S)-6-N-(3-chloro-4-methylphenyl)-3-[(2-chlorophenyl)methyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,5R,6R,7S)-6-N-(3-chloro-4-methylphenyl)-3-[(2-chlorophenyl)methyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID99748259
Molecular FormulaC30H31Cl2N3O4
Molecular Weight568.50 g/mol
Exact Mass567.17
IUPAC Name(1S,2R,5R,6R,7S)-6-N-(3-chloro-4-methylphenyl)-3-[(2-chlorophenyl)methyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(Cc2ccccc2Cl)[C@H]4C(=O)NC2CCCCC2)cc1Cl
InChIInChI=1S/C30H31Cl2N3O4/c1-17-11-12-20(15-22(17)32)34-27(36)24-23-13-14-30(39-23)25(24)29(38)35(16-18-7-5-6-10-21(18)31)26(30)28(37)33-19-8-3-2-4-9-19/h5-7,10-15,19,23-26H,2-4,8-9,16H2,1H3,(H,33,37)(H,34,36)/t23-,24-,25-,26-,30-/m0/s1
InChIKeyCFVMGNLCXQDIJU-WZFWIWBTSA-N
XLogP5.04
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.50
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6R,7S)-6-N-(3-chloro-4-methylphenyl)-3-[(2-chlorophenyl)methyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

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Related Compounds

(1R,2R,5S,6R,7R)-3-[(2-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99753343
(1R,2S,5S,6R,7R)-3-[(2-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181585
(1R,2S,5S,6R,7R)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181052
(1R,5R,7S)-3-[2-(azepan-1-yl)ethyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 164631434
(5S,7R)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049473
(1R,2S,5S,6R,7R)-6-N-(3-chloro-4-methylphenyl)-3-[(2-chlorophenyl)methyl]-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 129436307
(1S,2R,5S,6S,7R)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100619436
(1S,2S,5S,6S,7R)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-hexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100619116
(1S,2S,5R,6R,7S)-3-benzyl-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181194
(5R,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049507
(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99749022
(5R,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049495

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,7S)-6-N-(3-chloro-4-methylphenyl)-3-[(2-chlorophenyl)methyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2R,5R,6R,7S)-6-N-(3-chloro-4-methylphenyl)-3-[(2-chlorophenyl)methyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99748259) is (1S,2R,5R,6R,7S)-6-N-(3-chloro-4-methylphenyl)-3-[(2-chlorophenyl)methyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2R,5R,6R,7S)-6-N-(3-chloro-4-methylphenyl)-3-[(2-chlorophenyl)methyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2R,5R,6R,7S)-6-N-(3-chloro-4-methylphenyl)-3-[(2-chlorophenyl)methyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(Cc2ccccc2Cl)[C@H]4C(=O)NC2CCCCC2)cc1Cl.
What is the InChIKey of (1S,2R,5R,6R,7S)-6-N-(3-chloro-4-methylphenyl)-3-[(2-chlorophenyl)methyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is CFVMGNLCXQDIJU-WZFWIWBTSA-N. The full InChI is InChI=1S/C30H31Cl2N3O4/c1-17-11-12-20(15-22(17)32)34-27(36)24-23-13-14-30(39-23)25(24)29(38)35(16-18-7-5-6-10-21(18)31)26(30)28(37)33-19-8-3-2-4-9-19/h5-7,10-15,19,23-26H,2-4,8-9,16H2,1H3,(H,33,37)(H,34,36)/t23-,24-,25-,26-,30-/m0/s1.
What are the key properties of (1S,2R,5R,6R,7S)-6-N-(3-chloro-4-methylphenyl)-3-[(2-chlorophenyl)methyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5R,6R,7S)-6-N-(3-chloro-4-methylphenyl)-3-[(2-chlorophenyl)methyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 568.50 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,7S)-6-N-(3-chloro-4-methylphenyl)-3-[(2-chlorophenyl)methyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99748259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).