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

C31H29N3O3 — CID 54664144

IUPAC(1R,9S,10S,11S)-12-benzyl-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2)cc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1ccccc1
InChIInChI=1S/C31H29N3O3/c35-20-25-27-19-33-26(12-7-13-28(33)36)30(34(27)18-21-8-3-1-4-9-21)29(25)31(37)32-24-16-14-23(15-17-24)22-10-5-2-6-11-22/h1-17,25,27,29-30,35H,18-20H2,(H,32,37)/t25-,27-,29+,30+/m1/s1
InChIKeySCMOCKWDZOFMAR-OKYDJYPCSA-N
MW491.59 g/mol
LogP4.32
Rot. Bonds6

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

(1R,9S,10S,11S)-12-benzyl-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54664144) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is (1R,9S,10S,11S)-12-benzyl-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1R,9S,10S,11S)-12-benzyl-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54664144
Molecular FormulaC31H29N3O3
Molecular Weight491.59 g/mol
Exact Mass491.22
IUPAC Name(1R,9S,10S,11S)-12-benzyl-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2)cc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1ccccc1
InChIInChI=1S/C31H29N3O3/c35-20-25-27-19-33-26(12-7-13-28(33)36)30(34(27)18-21-8-3-1-4-9-21)29(25)31(37)32-24-16-14-23(15-17-24)22-10-5-2-6-11-22/h1-17,25,27,29-30,35H,18-20H2,(H,32,37)/t25-,27-,29+,30+/m1/s1
InChIKeySCMOCKWDZOFMAR-OKYDJYPCSA-N
XLogP4.32
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,9S,10S,11S)-12-benzyl-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-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)-12-benzyl-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1R,9S,10S,11S)-12-benzyl-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54664144) is (1R,9S,10S,11S)-12-benzyl-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1R,9S,10S,11S)-12-benzyl-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1R,9S,10S,11S)-12-benzyl-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is O=C(Nc1ccc(-c2ccccc2)cc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1ccccc1.
What is the InChIKey of (1R,9S,10S,11S)-12-benzyl-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is SCMOCKWDZOFMAR-OKYDJYPCSA-N. The full InChI is InChI=1S/C31H29N3O3/c35-20-25-27-19-33-26(12-7-13-28(33)36)30(34(27)18-21-8-3-1-4-9-21)29(25)31(37)32-24-16-14-23(15-17-24)22-10-5-2-6-11-22/h1-17,25,27,29-30,35H,18-20H2,(H,32,37)/t25-,27-,29+,30+/m1/s1.
What are the key properties of (1R,9S,10S,11S)-12-benzyl-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1R,9S,10S,11S)-12-benzyl-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,11S)-12-benzyl-10-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54664144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).