(8S,9R,10R)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

C29H33N3O3 — CID 54669334

IUPAC(8S,9R,10R)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO
InChIInChI=1S/C29H33N3O3/c1-35-27-12-6-5-11-24(27)30-29(34)31-17-7-8-18-32-25(19-31)28(26(32)20-33)23-15-13-22(14-16-23)21-9-3-2-4-10-21/h2-6,9-16,25-26,28,33H,7-8,17-20H2,1H3,(H,30,34)/t25-,26+,28-/m1/s1
InChIKeyGPFODQBHIQYTPG-FULLSBAXSA-N
MW471.60 g/mol
LogP4.82
Rot. Bonds5

About (8S,9R,10R)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

(8S,9R,10R)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 54669334) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is (8S,9R,10R)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

Compound Name(8S,9R,10R)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
PubChem CID54669334
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name(8S,9R,10R)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO
InChIInChI=1S/C29H33N3O3/c1-35-27-12-6-5-11-24(27)30-29(34)31-17-7-8-18-32-25(19-31)28(26(32)20-33)23-15-13-22(14-16-23)21-9-3-2-4-10-21/h2-6,9-16,25-26,28,33H,7-8,17-20H2,1H3,(H,30,34)/t25-,26+,28-/m1/s1
InChIKeyGPFODQBHIQYTPG-FULLSBAXSA-N
XLogP4.82
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (8S,9R,10R)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8R,9R,10S)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669117
(8R,9S,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667820
1-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54666386
1-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone
CID 54669000
(8R,9R,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667667
(8S,9R,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668938
(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667372
(4-fluorophenyl)-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54668536
(8R,9R,10S)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668906
(8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669027
(8R,9R,10S)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669028
(8S,9S,10S)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54666543

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The IUPAC name of (8S,9R,10R)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 54669334) is (8S,9R,10R)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.
What is the SMILES notation for (8S,9R,10R)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The canonical SMILES for (8S,9R,10R)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is COc1ccccc1NC(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO.
What is the InChIKey of (8S,9R,10R)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The InChIKey is GPFODQBHIQYTPG-FULLSBAXSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-35-27-12-6-5-11-24(27)30-29(34)31-17-7-8-18-32-25(19-31)28(26(32)20-33)23-15-13-22(14-16-23)21-9-3-2-4-10-21/h2-6,9-16,25-26,28,33H,7-8,17-20H2,1H3,(H,30,34)/t25-,26+,28-/m1/s1.
What are the key properties of (8S,9R,10R)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
(8S,9R,10R)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 471.60 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 54669334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).