1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenylmethoxyethanone

C34H39N3O2 — CID 66772251

IUPAC1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenylmethoxyethanone
SMILESCN(C)C(c1ccccc1)C1CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)COCc1ccccc1
InChIInChI=1S/C34H39N3O2/c1-36(2)32(26-13-7-4-8-14-26)27-17-20-34(21-18-27)33-29(28-15-9-10-16-30(28)35-33)19-22-37(34)31(38)24-39-23-25-11-5-3-6-12-25/h3-16,27,32,35H,17-24H2,1-2H3
InChIKeyHDEFZHLNLNUDEP-UHFFFAOYSA-N
MW521.71 g/mol
LogP6.46
Rot. Bonds7

About 1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenylmethoxyethanone

1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenylmethoxyethanone (PubChem CID 66772251) has the molecular formula C34H39N3O2 and a molecular weight of 521.71 g/mol. Its IUPAC name is 1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenylmethoxyethanone
PubChem CID66772251
Molecular FormulaC34H39N3O2
Molecular Weight521.71 g/mol
Exact Mass521.30
IUPAC Name1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenylmethoxyethanone
SMILESCN(C)C(c1ccccc1)C1CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)COCc1ccccc1
InChIInChI=1S/C34H39N3O2/c1-36(2)32(26-13-7-4-8-14-26)27-17-20-34(21-18-27)33-29(28-15-9-10-16-30(28)35-33)19-22-37(34)31(38)24-39-23-25-11-5-3-6-12-25/h3-16,27,32,35H,17-24H2,1-2H3
InChIKeyHDEFZHLNLNUDEP-UHFFFAOYSA-N
XLogP6.46
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.71
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenylmethoxyethanone 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 1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenylmethoxyethanone (CID 66772251) is 1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenylmethoxyethanone is CN(C)C(c1ccccc1)C1CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)COCc1ccccc1.
What is the InChIKey of 1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenylmethoxyethanone?
The InChIKey is HDEFZHLNLNUDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O2/c1-36(2)32(26-13-7-4-8-14-26)27-17-20-34(21-18-27)33-29(28-15-9-10-16-30(28)35-33)19-22-37(34)31(38)24-39-23-25-11-5-3-6-12-25/h3-16,27,32,35H,17-24H2,1-2H3.
What are the key properties of 1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenylmethoxyethanone?
1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenylmethoxyethanone has a molecular weight of 521.71 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4'-[dimethylamino(phenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 66772251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).