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

C30H32ClN3O5 — CID 99753012

IUPAC(1S,2R,5R,6S,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(Cc2ccc(Cl)cc2)[C@H]4C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C30H32ClN3O5/c1-38-22-13-11-21(12-14-22)32-27(35)24-23-15-16-30(39-23)25(24)29(37)34(17-18-7-9-19(31)10-8-18)26(30)28(36)33-20-5-3-2-4-6-20/h7-16,20,23-26H,2-6,17H2,1H3,(H,32,35)(H,33,36)/t23-,24+,25-,26-,30-/m0/s1
InChIKeyZGFOZBKUMDXBOW-HVPRIOHBSA-N
MW550.06 g/mol
LogP4.09
Rot. Bonds7

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

(1S,2R,5R,6S,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99753012) has the molecular formula C30H32ClN3O5 and a molecular weight of 550.06 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,5R,6S,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID99753012
Molecular FormulaC30H32ClN3O5
Molecular Weight550.06 g/mol
Exact Mass549.20
IUPAC Name(1S,2R,5R,6S,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(Cc2ccc(Cl)cc2)[C@H]4C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C30H32ClN3O5/c1-38-22-13-11-21(12-14-22)32-27(35)24-23-15-16-30(39-23)25(24)29(37)34(17-18-7-9-19(31)10-8-18)26(30)28(36)33-20-5-3-2-4-6-20/h7-16,20,23-26H,2-6,17H2,1H3,(H,32,35)(H,33,36)/t23-,24+,25-,26-,30-/m0/s1
InChIKeyZGFOZBKUMDXBOW-HVPRIOHBSA-N
XLogP4.09
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.06
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6S,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-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,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180207
(1S,2R,5S,6S,7R)-2-N-cyclohexyl-3-[(4-methoxyphenyl)methyl]-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100625831
(5S,7R)-6-N-(4-bromophenyl)-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 87049422
(1S,2R,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99748412
(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,6R,7R)-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180098
(1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100610249
(1S,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181232
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,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99756409
(1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180675
(1S,2R,5R,6R,7S)-3-benzyl-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99748480

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2R,5R,6S,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99753012) is (1S,2R,5R,6S,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-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,6S,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2R,5R,6S,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(Cc2ccc(Cl)cc2)[C@H]4C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (1S,2R,5R,6S,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is ZGFOZBKUMDXBOW-HVPRIOHBSA-N. The full InChI is InChI=1S/C30H32ClN3O5/c1-38-22-13-11-21(12-14-22)32-27(35)24-23-15-16-30(39-23)25(24)29(37)34(17-18-7-9-19(31)10-8-18)26(30)28(36)33-20-5-3-2-4-6-20/h7-16,20,23-26H,2-6,17H2,1H3,(H,32,35)(H,33,36)/t23-,24+,25-,26-,30-/m0/s1.
What are the key properties of (1S,2R,5R,6S,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5R,6S,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 550.06 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99753012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).