(1S,2S,5S,6S,7R)-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxo-6-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide

C28H30N2O3 — CID 51684935

IUPAC(1S,2S,5S,6S,7R)-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxo-6-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide
SMILESCc1ccc(CN2C(=O)[C@H]3[C@@H](c4ccccc4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCC2)cc1
InChIInChI=1S/C28H30N2O3/c1-18-11-13-19(14-12-18)17-30-25(26(31)29-21-9-5-6-10-21)28-16-15-22(33-28)23(24(28)27(30)32)20-7-3-2-4-8-20/h2-4,7-8,11-16,21-25H,5-6,9-10,17H2,1H3,(H,29,31)/t22-,23+,24-,25-,28+/m1/s1
InChIKeyXCVNSRUWIFGCQF-SMOQRCJMSA-N
MW442.56 g/mol
LogP3.87
Rot. Bonds5

About (1S,2S,5S,6S,7R)-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxo-6-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide

(1S,2S,5S,6S,7R)-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxo-6-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide (PubChem CID 51684935) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is (1S,2S,5S,6S,7R)-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxo-6-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,5S,6S,7R)-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxo-6-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide
PubChem CID51684935
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name(1S,2S,5S,6S,7R)-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxo-6-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide
SMILESCc1ccc(CN2C(=O)[C@H]3[C@@H](c4ccccc4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCC2)cc1
InChIInChI=1S/C28H30N2O3/c1-18-11-13-19(14-12-18)17-30-25(26(31)29-21-9-5-6-10-21)28-16-15-22(33-28)23(24(28)27(30)32)20-7-3-2-4-8-20/h2-4,7-8,11-16,21-25H,5-6,9-10,17H2,1H3,(H,29,31)/t22-,23+,24-,25-,28+/m1/s1
InChIKeyXCVNSRUWIFGCQF-SMOQRCJMSA-N
XLogP3.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,2S,5R,6S,7R)-2-N-cyclopentyl-6-N-cyclopropyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765967
(1S,2R,5R,6S,7R)-N-cyclopentyl-4-oxo-6-phenyl-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide
CID 124764262
(1R,2S,5S,6R,7S)-3-(cyclohexylmethyl)-N-cyclopentyl-6-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide
CID 1445629
(1R,2S,5S,6R,7R)-3-benzyl-2-N,6-N-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110824
(1S,2R,5S,6R,7R)-3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51668496
3-benzyl-2-N-cyclohexyl-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3228451
(1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181240
(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
(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
(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
2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 22421545
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6S,7R)-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxo-6-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide?
The IUPAC name of (1S,2S,5S,6S,7R)-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxo-6-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide (CID 51684935) is (1S,2S,5S,6S,7R)-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxo-6-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,5S,6S,7R)-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxo-6-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide?
The canonical SMILES for (1S,2S,5S,6S,7R)-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxo-6-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide is Cc1ccc(CN2C(=O)[C@H]3[C@@H](c4ccccc4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCC2)cc1.
What is the InChIKey of (1S,2S,5S,6S,7R)-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxo-6-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide?
The InChIKey is XCVNSRUWIFGCQF-SMOQRCJMSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-18-11-13-19(14-12-18)17-30-25(26(31)29-21-9-5-6-10-21)28-16-15-22(33-28)23(24(28)27(30)32)20-7-3-2-4-8-20/h2-4,7-8,11-16,21-25H,5-6,9-10,17H2,1H3,(H,29,31)/t22-,23+,24-,25-,28+/m1/s1.
What are the key properties of (1S,2S,5S,6S,7R)-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxo-6-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide?
(1S,2S,5S,6S,7R)-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxo-6-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6S,7R)-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxo-6-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carboxamide is sourced from PubChem (CID 51684935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).