N-benzhydryl-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylpropanamide

C31H36N2O2 — CID 155522689

IUPACN-benzhydryl-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylpropanamide
SMILESC[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)N(C)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36N2O2/c1-22-28-20-25-14-15-26(34)21-27(25)31(22,2)17-19-33(28)18-16-29(35)32(3)30(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,21-22,28,30,34H,16-20H2,1-3H3/t22-,28+,31+/m0/s1
InChIKeyGIMXJSDDNVXDHG-SNSRZVPCSA-N
MW468.64 g/mol
LogP5.55
Rot. Bonds6

About N-benzhydryl-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylpropanamide

N-benzhydryl-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylpropanamide (PubChem CID 155522689) has the molecular formula C31H36N2O2 and a molecular weight of 468.64 g/mol. Its IUPAC name is N-benzhydryl-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-benzhydryl-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylpropanamide
PubChem CID155522689
Molecular FormulaC31H36N2O2
Molecular Weight468.64 g/mol
Exact Mass468.28
IUPAC NameN-benzhydryl-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylpropanamide
SMILESC[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)N(C)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36N2O2/c1-22-28-20-25-14-15-26(34)21-27(25)31(22,2)17-19-33(28)18-16-29(35)32(3)30(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,21-22,28,30,34H,16-20H2,1-3H3/t22-,28+,31+/m0/s1
InChIKeyGIMXJSDDNVXDHG-SNSRZVPCSA-N
XLogP5.55
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-benzhydryl-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylpropanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylpropanamide?
The IUPAC name of N-benzhydryl-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylpropanamide (CID 155522689) is N-benzhydryl-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylpropanamide.
What is the SMILES notation for N-benzhydryl-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylpropanamide?
The canonical SMILES for N-benzhydryl-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylpropanamide is C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)N(C)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylpropanamide?
The InChIKey is GIMXJSDDNVXDHG-SNSRZVPCSA-N. The full InChI is InChI=1S/C31H36N2O2/c1-22-28-20-25-14-15-26(34)21-27(25)31(22,2)17-19-33(28)18-16-29(35)32(3)30(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,21-22,28,30,34H,16-20H2,1-3H3/t22-,28+,31+/m0/s1.
What are the key properties of N-benzhydryl-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylpropanamide?
N-benzhydryl-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylpropanamide has a molecular weight of 468.64 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylpropanamide is sourced from PubChem (CID 155522689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).