[(1R)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclopropylmethanone

C28H32ClN3O3 — CID 134829568

About [(1R)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclopropylmethanone

[(1R)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclopropylmethanone (PubChem CID 134829568) has the molecular formula C28H32ClN3O3 and a molecular weight of 494.04 g/mol. Its IUPAC name is [(1R)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclopropylmethanone.

Molecular Properties

• Compound Name: [(1R)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclopropylmethanone
• PubChem CID: 134829568
• Molecular Formula: C28H32ClN3O3
• Molecular Weight: 494.04 g/mol
• Exact Mass: 493.21
• IUPAC Name: [(1R)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclopropylmethanone
• SMILES: COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1Cl)CC31CCN(C(=O)C2CC2)CC1
• InChI: InChI=1S/C28H32ClN3O3/c1-35-20-8-9-21-23(14-20)30-26-24(16-33)32(15-19-4-2-3-5-22(19)29)17-28(25(21)26)10-12-31(13-11-28)27(34)18-6-7-18/h2-5,8-9,14,18,24,30,33H,6-7,10-13,15-17H2,1H3/t24-/m0/s1
• InChIKey: JYIVRUAQVULTPQ-DEOSSOPVSA-N
• XLogP: 4.65
• TPSA: 68.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.04
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclopropylmethanone?

The IUPAC name of [(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) is [(1R)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclopropylmethanone.

What is the SMILES notation for [(1R)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclopropylmethanone?

The canonical SMILES for [(1R)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclopropylmethanone is COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1Cl)CC31CCN(C(=O)C2CC2)CC1.

What is the InChIKey of [(1R)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclopropylmethanone?

The InChIKey is JYIVRUAQVULTPQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H32ClN3O3/c1-35-20-8-9-21-23(14-20)30-26-24(16-33)32(15-19-4-2-3-5-22(19)29)17-28(25(21)26)10-12-31(13-11-28)27(34)18-6-7-18/h2-5,8-9,14,18,24,30,33H,6-7,10-13,15-17H2,1H3/t24-/m0/s1.

What are the key properties of [(1R)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclopropylmethanone?

[(1R)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclopropylmethanone has a molecular weight of 494.04 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclopropylmethanone is sourced from PubChem (CID 134829568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).