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

C32H34ClN3O6 — CID 129436303

IUPAC(1S,2R,5R,6R,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(Cc2ccc3c(c2)OCO3)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]3C=C[C@]21O3
InChIInChI=1S/C32H34ClN3O6/c1-17-4-3-5-22(18(17)2)35-30(38)28-32-13-12-24(42-32)26(29(37)34-21-9-7-20(33)8-10-21)27(32)31(39)36(28)15-19-6-11-23-25(14-19)41-16-40-23/h6-14,17-18,22,24,26-28H,3-5,15-16H2,1-2H3,(H,34,37)(H,35,38)/t17-,18+,22+,24+,26+,27+,28+,32+/m1/s1
InChIKeyNQZYMHAXICPEQH-ZPFTZXPISA-N
MW592.09 g/mol
LogP4.30
Rot. Bonds6

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

(1S,2R,5R,6R,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129436303) has the molecular formula C32H34ClN3O6 and a molecular weight of 592.09 g/mol. Its IUPAC name is (1S,2R,5R,6R,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-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)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID129436303
Molecular FormulaC32H34ClN3O6
Molecular Weight592.09 g/mol
Exact Mass591.21
IUPAC Name(1S,2R,5R,6R,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(Cc2ccc3c(c2)OCO3)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]3C=C[C@]21O3
InChIInChI=1S/C32H34ClN3O6/c1-17-4-3-5-22(18(17)2)35-30(38)28-32-13-12-24(42-32)26(29(37)34-21-9-7-20(33)8-10-21)27(32)31(39)36(28)15-19-6-11-23-25(14-19)41-16-40-23/h6-14,17-18,22,24,26-28H,3-5,15-16H2,1-2H3,(H,34,37)(H,35,38)/t17-,18+,22+,24+,26+,27+,28+,32+/m1/s1
InChIKeyNQZYMHAXICPEQH-ZPFTZXPISA-N
XLogP4.30
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.09
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6R,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-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,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100606463
(1R,2S,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99756356
(1R,2S,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98178833
(1S,2R,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437406
(5S,7R)-3-benzyl-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87048823
3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503829
(5S,7R)-6-N-(3-chloro-4-fluorophenyl)-3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049029
6-N-(3-chloro-4-fluorophenyl)-3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503862
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,5R,6S,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-ethoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435046
(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)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)methyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436026

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-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)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129436303) is (1S,2R,5R,6R,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-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)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-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)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(Cc2ccc3c(c2)OCO3)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]3C=C[C@]21O3.
What is the InChIKey of (1S,2R,5R,6R,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is NQZYMHAXICPEQH-ZPFTZXPISA-N. The full InChI is InChI=1S/C32H34ClN3O6/c1-17-4-3-5-22(18(17)2)35-30(38)28-32-13-12-24(42-32)26(29(37)34-21-9-7-20(33)8-10-21)27(32)31(39)36(28)15-19-6-11-23-25(14-19)41-16-40-23/h6-14,17-18,22,24,26-28H,3-5,15-16H2,1-2H3,(H,34,37)(H,35,38)/t17-,18+,22+,24+,26+,27+,28+,32+/m1/s1.
What are the key properties of (1S,2R,5R,6R,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5R,6R,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 592.09 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129436303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).