(1R,11R,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide

C32H38N2O2 — CID 140595343

IUPAC(1R,11R,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
SMILESCCC[C@]1(O)CC[C@]2(Cc3ccccc3)c3ccc(C(=O)Nc4cccnc4C)cc3CCC[C@@H]2C1
InChIInChI=1S/C32H38N2O2/c1-3-16-31(36)17-18-32(21-24-9-5-4-6-10-24)27(22-31)12-7-11-25-20-26(14-15-28(25)32)30(35)34-29-13-8-19-33-23(29)2/h4-6,8-10,13-15,19-20,27,36H,3,7,11-12,16-18,21-22H2,1-2H3,(H,34,35)/t27-,31+,32-/m1/s1
InChIKeyQPKDBZXDAWORQC-RKVVATLDSA-N
MW482.67 g/mol
LogP6.79
Rot. Bonds6

About (1R,11R,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide

(1R,11R,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide (PubChem CID 140595343) has the molecular formula C32H38N2O2 and a molecular weight of 482.67 g/mol. Its IUPAC name is (1R,11R,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide.

Molecular Properties

Compound Name(1R,11R,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
PubChem CID140595343
Molecular FormulaC32H38N2O2
Molecular Weight482.67 g/mol
Exact Mass482.29
IUPAC Name(1R,11R,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
SMILESCCC[C@]1(O)CC[C@]2(Cc3ccccc3)c3ccc(C(=O)Nc4cccnc4C)cc3CCC[C@@H]2C1
InChIInChI=1S/C32H38N2O2/c1-3-16-31(36)17-18-32(21-24-9-5-4-6-10-24)27(22-31)12-7-11-25-20-26(14-15-28(25)32)30(35)34-29-13-8-19-33-23(29)2/h4-6,8-10,13-15,19-20,27,36H,3,7,11-12,16-18,21-22H2,1-2H3,(H,34,35)/t27-,31+,32-/m1/s1
InChIKeyQPKDBZXDAWORQC-RKVVATLDSA-N
XLogP6.79
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,11R,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide 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 (1R,11R,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
The IUPAC name of (1R,11R,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide (CID 140595343) is (1R,11R,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide.
What is the SMILES notation for (1R,11R,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
The canonical SMILES for (1R,11R,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide is CCC[C@]1(O)CC[C@]2(Cc3ccccc3)c3ccc(C(=O)Nc4cccnc4C)cc3CCC[C@@H]2C1.
What is the InChIKey of (1R,11R,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
The InChIKey is QPKDBZXDAWORQC-RKVVATLDSA-N. The full InChI is InChI=1S/C32H38N2O2/c1-3-16-31(36)17-18-32(21-24-9-5-4-6-10-24)27(22-31)12-7-11-25-20-26(14-15-28(25)32)30(35)34-29-13-8-19-33-23(29)2/h4-6,8-10,13-15,19-20,27,36H,3,7,11-12,16-18,21-22H2,1-2H3,(H,34,35)/t27-,31+,32-/m1/s1.
What are the key properties of (1R,11R,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
(1R,11R,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide has a molecular weight of 482.67 g/mol, XLogP of 6.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide is sourced from PubChem (CID 140595343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).