(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

C28H30N2O3 — CID 124764262

IUPAC(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
SMILESO=C(NC1CCCC1)[C@@H]1N(CCc2ccccc2)C(=O)[C@@H]2[C@@H](c3ccccc3)[C@H]3C=C[C@]21O3
InChIInChI=1S/C28H30N2O3/c31-26(29-21-13-7-8-14-21)25-28-17-15-22(33-28)23(20-11-5-2-6-12-20)24(28)27(32)30(25)18-16-19-9-3-1-4-10-19/h1-6,9-12,15,17,21-25H,7-8,13-14,16,18H2,(H,29,31)/t22-,23+,24+,25+,28+/m1/s1
InChIKeyVXXBXHDZSRRRIA-VAYYAVMJSA-N
MW442.56 g/mol
LogP3.61
Rot. Bonds6

About (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

(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 (PubChem CID 124764262) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124764262
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name(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
SMILESO=C(NC1CCCC1)[C@@H]1N(CCc2ccccc2)C(=O)[C@@H]2[C@@H](c3ccccc3)[C@H]3C=C[C@]21O3
InChIInChI=1S/C28H30N2O3/c31-26(29-21-13-7-8-14-21)25-28-17-15-22(33-28)23(20-11-5-2-6-12-20)24(28)27(32)30(25)18-16-19-9-3-1-4-10-19/h1-6,9-12,15,17,21-25H,7-8,13-14,16,18H2,(H,29,31)/t22-,23+,24+,25+,28+/m1/s1
InChIKeyVXXBXHDZSRRRIA-VAYYAVMJSA-N
XLogP3.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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,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
(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
(1S,2R,5S,6R,7R)-6-N-benzyl-2-N-cyclopentyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51668401
(1S,2R,5R,6S,7R)-6-N-benzyl-2-N-cyclohexyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765785
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
2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 22421520
2-N-benzyl-6-N-cyclohexyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220074
(1S,2R,5R,6R,7R)-6-N-cyclohexyl-2-N-cyclopentyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 7406798
(1S,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-cyclopentyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51686805

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NC1CCCC1)[C@@H]1N(CCc2ccccc2)C(=O)[C@@H]2[C@@H](c3ccccc3)[C@H]3C=C[C@]21O3.
What is the InChIKey of (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?
The InChIKey is VXXBXHDZSRRRIA-VAYYAVMJSA-N. The full InChI is InChI=1S/C28H30N2O3/c31-26(29-21-13-7-8-14-21)25-28-17-15-22(33-28)23(20-11-5-2-6-12-20)24(28)27(32)30(25)18-16-19-9-3-1-4-10-19/h1-6,9-12,15,17,21-25H,7-8,13-14,16,18H2,(H,29,31)/t22-,23+,24+,25+,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 442.56 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124764262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).