(1R,9S,10S,11S)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-5-phenyl-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C31H35N3O3 — CID 54660751

IUPAC(1R,9S,10S,11S)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-5-phenyl-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESO=C(NC1CCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2CCc1ccccc1
InChIInChI=1S/C31H35N3O3/c35-20-25-27-19-34-26(16-15-24(31(34)37)22-11-5-2-6-12-22)29(28(25)30(36)32-23-13-7-8-14-23)33(27)18-17-21-9-3-1-4-10-21/h1-6,9-12,15-16,23,25,27-29,35H,7-8,13-14,17-20H2,(H,32,36)/t25-,27-,28+,29+/m1/s1
InChIKeyBONPOAJFWRGMIG-RXIOLPMVSA-N
MW497.64 g/mol
LogP3.78
Rot. Bonds7

About (1R,9S,10S,11S)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-5-phenyl-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1R,9S,10S,11S)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-5-phenyl-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54660751) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is (1R,9S,10S,11S)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-5-phenyl-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1R,9S,10S,11S)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-5-phenyl-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54660751
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name(1R,9S,10S,11S)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-5-phenyl-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESO=C(NC1CCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2CCc1ccccc1
InChIInChI=1S/C31H35N3O3/c35-20-25-27-19-34-26(16-15-24(31(34)37)22-11-5-2-6-12-22)29(28(25)30(36)32-23-13-7-8-14-23)33(27)18-17-21-9-3-1-4-10-21/h1-6,9-12,15-16,23,25,27-29,35H,7-8,13-14,17-20H2,(H,32,36)/t25-,27-,28+,29+/m1/s1
InChIKeyBONPOAJFWRGMIG-RXIOLPMVSA-N
XLogP3.78
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,9S,10S,11S)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-5-phenyl-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11S)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-5-phenyl-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1R,9S,10S,11S)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-5-phenyl-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54660751) is (1R,9S,10S,11S)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-5-phenyl-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1R,9S,10S,11S)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-5-phenyl-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1R,9S,10S,11S)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-5-phenyl-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is O=C(NC1CCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2CCc1ccccc1.
What is the InChIKey of (1R,9S,10S,11S)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-5-phenyl-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is BONPOAJFWRGMIG-RXIOLPMVSA-N. The full InChI is InChI=1S/C31H35N3O3/c35-20-25-27-19-34-26(16-15-24(31(34)37)22-11-5-2-6-12-22)29(28(25)30(36)32-23-13-7-8-14-23)33(27)18-17-21-9-3-1-4-10-21/h1-6,9-12,15-16,23,25,27-29,35H,7-8,13-14,17-20H2,(H,32,36)/t25-,27-,28+,29+/m1/s1.
What are the key properties of (1R,9S,10S,11S)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-5-phenyl-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1R,9S,10S,11S)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-5-phenyl-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 497.64 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,11S)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-5-phenyl-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54660751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).