1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(oxan-4-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-pyridin-2-ylethanone

C31H40N4O4 — CID 134829559

About 1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(oxan-4-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-pyridin-2-ylethanone

1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(oxan-4-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-pyridin-2-ylethanone (PubChem CID 134829559) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is 1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(oxan-4-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-pyridin-2-ylethanone.

Molecular Properties

• Compound Name: 1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(oxan-4-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-pyridin-2-ylethanone
• PubChem CID: 134829559
• Molecular Formula: C31H40N4O4
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.30
• IUPAC Name: 1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(oxan-4-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-pyridin-2-ylethanone
• SMILES: COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Cc1ccccn1)CC31CCN(CC2CCOCC2)CC1
• InChI: InChI=1S/C31H40N4O4/c1-33-26-18-24(38-2)6-7-25(26)29-30(33)27(20-36)35(28(37)17-23-5-3-4-12-32-23)21-31(29)10-13-34(14-11-31)19-22-8-15-39-16-9-22/h3-7,12,18,22,27,36H,8-11,13-17,19-21H2,1-2H3/t27-/m1/s1
• InChIKey: VBHOIVAYOYUOIW-HHHXNRCGSA-N
• XLogP: 3.46
• TPSA: 80.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(oxan-4-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-pyridin-2-ylethanone?

The IUPAC name of 1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(oxan-4-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-pyridin-2-ylethanone (CID 134829559) is 1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(oxan-4-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-pyridin-2-ylethanone.

What is the SMILES notation for 1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(oxan-4-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-pyridin-2-ylethanone?

The canonical SMILES for 1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(oxan-4-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-pyridin-2-ylethanone is COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Cc1ccccn1)CC31CCN(CC2CCOCC2)CC1.

What is the InChIKey of 1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(oxan-4-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-pyridin-2-ylethanone?

The InChIKey is VBHOIVAYOYUOIW-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-33-26-18-24(38-2)6-7-25(26)29-30(33)27(20-36)35(28(37)17-23-5-3-4-12-32-23)21-31(29)10-13-34(14-11-31)19-22-8-15-39-16-9-22/h3-7,12,18,22,27,36H,8-11,13-17,19-21H2,1-2H3/t27-/m1/s1.

What are the key properties of 1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(oxan-4-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-pyridin-2-ylethanone?

1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(oxan-4-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-pyridin-2-ylethanone has a molecular weight of 532.69 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(oxan-4-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 134829559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).