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

C32H36ClN3O5 — CID 129436040

IUPAC(1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOc1ccc(CN2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1
InChIInChI=1S/C32H36ClN3O5/c1-18-6-4-9-24(19(18)2)35-30(38)28-32-15-14-25(41-32)26(29(37)34-22-8-5-7-21(33)16-22)27(32)31(39)36(28)17-20-10-12-23(40-3)13-11-20/h5,7-8,10-16,18-19,24-28H,4,6,9,17H2,1-3H3,(H,34,37)(H,35,38)/t18-,19+,24-,25-,26-,27-,28+,32+/m1/s1
InChIKeyLGKZIFOZFISANP-KBOBPOKPSA-N
MW578.11 g/mol
LogP4.58
Rot. Bonds7

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

(1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129436040) has the molecular formula C32H36ClN3O5 and a molecular weight of 578.11 g/mol. Its IUPAC name is (1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID129436040
Molecular FormulaC32H36ClN3O5
Molecular Weight578.11 g/mol
Exact Mass577.23
IUPAC Name(1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOc1ccc(CN2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1
InChIInChI=1S/C32H36ClN3O5/c1-18-6-4-9-24(19(18)2)35-30(38)28-32-15-14-25(41-32)26(29(37)34-22-8-5-7-21(33)16-22)27(32)31(39)36(28)17-20-10-12-23(40-3)13-11-20/h5,7-8,10-16,18-19,24-28H,4,6,9,17H2,1-3H3,(H,34,37)(H,35,38)/t18-,19+,24-,25-,26-,27-,28+,32+/m1/s1
InChIKeyLGKZIFOZFISANP-KBOBPOKPSA-N
XLogP4.58
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.11
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[(4-methoxyphenyl)methyl]-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

(1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435415
3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503704
(1S,2R,5S,6S,7R)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437022
(5S,7R)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87048762
(1S,2R,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435268
(1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436231
(5R,7S)-2-N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87048720
(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-fluorophenyl)methyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435641
(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
(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,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,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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129436040) is (1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[(4-methoxyphenyl)methyl]-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,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1ccc(CN2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1.
What is the InChIKey of (1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is LGKZIFOZFISANP-KBOBPOKPSA-N. The full InChI is InChI=1S/C32H36ClN3O5/c1-18-6-4-9-24(19(18)2)35-30(38)28-32-15-14-25(41-32)26(29(37)34-22-8-5-7-21(33)16-22)27(32)31(39)36(28)17-20-10-12-23(40-3)13-11-20/h5,7-8,10-16,18-19,24-28H,4,6,9,17H2,1-3H3,(H,34,37)(H,35,38)/t18-,19+,24-,25-,26-,27-,28+,32+/m1/s1.
What are the key properties of (1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 578.11 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129436040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).