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

C27H33N3O4 — CID 71759918

About 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

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 (PubChem CID 71759918) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 71759918
• Molecular Formula: C27H33N3O4
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.25
• IUPAC Name: 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
• SMILES: COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1OC)CC31CCN(C(C)=O)CC1
• InChI: InChI=1S/C27H33N3O4/c1-18(32)29-12-10-27(11-13-29)17-30(15-19-6-4-5-7-24(19)34-3)23(16-31)26-25(27)21-9-8-20(33-2)14-22(21)28-26/h4-9,14,23,28,31H,10-13,15-17H2,1-3H3/t23-/m1/s1
• InChIKey: NYXAVZIFCXRLRY-HSZRJFAPSA-N
• XLogP: 3.61
• TPSA: 78.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1OC)CC31CCN(C(C)=O)CC1.

What is the InChIKey of 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?

The InChIKey is NYXAVZIFCXRLRY-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-18(32)29-12-10-27(11-13-29)17-30(15-19-6-4-5-7-24(19)34-3)23(16-31)26-25(27)21-9-8-20(33-2)14-22(21)28-26/h4-9,14,23,28,31H,10-13,15-17H2,1-3H3/t23-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 463.58 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 71759918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).