1-[(1S)-2-benzyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-phenylethanone

C30H31N3O3 — CID 71729867

IUPAC1-[(1S)-2-benzyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-phenylethanone
SMILESCOc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1)CC31CN(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C30H31N3O3/c1-36-23-12-13-24-25(15-23)31-29-26(17-34)32(16-22-10-6-3-7-11-22)18-30(28(24)29)19-33(20-30)27(35)14-21-8-4-2-5-9-21/h2-13,15,26,31,34H,14,16-20H2,1H3/t26-/m1/s1
InChIKeyMWMASLDZNAERAQ-AREMUKBSSA-N
MW481.60 g/mol
LogP4.05
Rot. Bonds6

About 1-[(1S)-2-benzyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-phenylethanone

1-[(1S)-2-benzyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-phenylethanone (PubChem CID 71729867) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 1-[(1S)-2-benzyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(1S)-2-benzyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-phenylethanone
PubChem CID71729867
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name1-[(1S)-2-benzyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-phenylethanone
SMILESCOc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1)CC31CN(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C30H31N3O3/c1-36-23-12-13-24-25(15-23)31-29-26(17-34)32(16-22-10-6-3-7-11-22)18-30(28(24)29)19-33(20-30)27(35)14-21-8-4-2-5-9-21/h2-13,15,26,31,34H,14,16-20H2,1H3/t26-/m1/s1
InChIKeyMWMASLDZNAERAQ-AREMUKBSSA-N
XLogP4.05
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1S)-2-benzyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-phenylethanone 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

1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(2-methoxyphenyl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone
CID 71759918
[(1R)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclopropylmethanone
CID 134829568
[(1S)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1'-methylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol
CID 71759954
1-[4-[[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]ethanone
CID 142475511
[2-[(2-bromophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone
CID 142450359
cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(2-methoxyethoxy)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
CID 142450397
2-[4-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]phenoxy]acetic acid
CID 142475560
(1R)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(2-phenylethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
CID 86764878
1-[(1S)-1'-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]ethanone
CID 71758972
cyclopropyl-[2-[(2Z)-4-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone
CID 142343599
[2-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone
CID 142475653
2-cyclopropyl-1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(pyridin-4-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone
CID 71729871

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-benzyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-phenylethanone?
The IUPAC name of 1-[(1S)-2-benzyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-phenylethanone (CID 71729867) is 1-[(1S)-2-benzyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(1S)-2-benzyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-phenylethanone?
The canonical SMILES for 1-[(1S)-2-benzyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-phenylethanone is COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1)CC31CN(C(=O)Cc2ccccc2)C1.
What is the InChIKey of 1-[(1S)-2-benzyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-phenylethanone?
The InChIKey is MWMASLDZNAERAQ-AREMUKBSSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-36-23-12-13-24-25(15-23)31-29-26(17-34)32(16-22-10-6-3-7-11-22)18-30(28(24)29)19-33(20-30)27(35)14-21-8-4-2-5-9-21/h2-13,15,26,31,34H,14,16-20H2,1H3/t26-/m1/s1.
What are the key properties of 1-[(1S)-2-benzyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-phenylethanone?
1-[(1S)-2-benzyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-phenylethanone has a molecular weight of 481.60 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-benzyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-phenylethanone is sourced from PubChem (CID 71729867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).