[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(pyridine-4-carbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-(oxan-4-yl)methanone

C30H36N4O5 — CID 71758896

About [(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(pyridine-4-carbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-(oxan-4-yl)methanone

[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(pyridine-4-carbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-(oxan-4-yl)methanone (PubChem CID 71758896) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is [(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(pyridine-4-carbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-(oxan-4-yl)methanone.

Molecular Properties

• Compound Name: [(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(pyridine-4-carbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-(oxan-4-yl)methanone
• PubChem CID: 71758896
• Molecular Formula: C30H36N4O5
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.27
• IUPAC Name: [(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(pyridine-4-carbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-(oxan-4-yl)methanone
• SMILES: COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCOCC1)CC31CCN(C(=O)c2ccncc2)CC1
• InChI: InChI=1S/C30H36N4O5/c1-32-24-17-22(38-2)3-4-23(24)26-27(32)25(18-35)34(29(37)21-7-15-39-16-8-21)19-30(26)9-13-33(14-10-30)28(36)20-5-11-31-12-6-20/h3-6,11-12,17,21,25,35H,7-10,13-16,18-19H2,1-2H3/t25-/m0/s1
• InChIKey: NXAONDQDXIFKOW-VWLOTQADSA-N
• XLogP: 3.06
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(pyridine-4-carbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-(oxan-4-yl)methanone?

The IUPAC name of [(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(pyridine-4-carbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-(oxan-4-yl)methanone (CID 71758896) is [(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(pyridine-4-carbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-(oxan-4-yl)methanone.

What is the SMILES notation for [(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(pyridine-4-carbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-(oxan-4-yl)methanone?

The canonical SMILES for [(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(pyridine-4-carbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-(oxan-4-yl)methanone is COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCOCC1)CC31CCN(C(=O)c2ccncc2)CC1.

What is the InChIKey of [(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(pyridine-4-carbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-(oxan-4-yl)methanone?

The InChIKey is NXAONDQDXIFKOW-VWLOTQADSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-32-24-17-22(38-2)3-4-23(24)26-27(32)25(18-35)34(29(37)21-7-15-39-16-8-21)19-30(26)9-13-33(14-10-30)28(36)20-5-11-31-12-6-20/h3-6,11-12,17,21,25,35H,7-10,13-16,18-19H2,1-2H3/t25-/m0/s1.

What are the key properties of [(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(pyridine-4-carbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-(oxan-4-yl)methanone?

[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(pyridine-4-carbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-(oxan-4-yl)methanone has a molecular weight of 532.64 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(pyridine-4-carbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 71758896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).