[(1S)-7-methoxy-1',9-dimethyl-2-(1-methylimidazol-4-yl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol

C23H31N5O4S — CID 71760552

About [(1S)-7-methoxy-1',9-dimethyl-2-(1-methylimidazol-4-yl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol

[(1S)-7-methoxy-1',9-dimethyl-2-(1-methylimidazol-4-yl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol (PubChem CID 71760552) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol. Its IUPAC name is [(1S)-7-methoxy-1',9-dimethyl-2-(1-methylimidazol-4-yl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol.

Molecular Properties

• Compound Name: [(1S)-7-methoxy-1',9-dimethyl-2-(1-methylimidazol-4-yl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol
• PubChem CID: 71760552
• Molecular Formula: C23H31N5O4S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.21
• IUPAC Name: [(1S)-7-methoxy-1',9-dimethyl-2-(1-methylimidazol-4-yl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol
• SMILES: COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(S(=O)(=O)c1cn(C)cn1)CC31CCN(C)CC1
• InChI: InChI=1S/C23H31N5O4S/c1-25-9-7-23(8-10-25)14-28(33(30,31)20-12-26(2)15-24-20)19(13-29)22-21(23)17-6-5-16(32-4)11-18(17)27(22)3/h5-6,11-12,15,19,29H,7-10,13-14H2,1-4H3/t19-/m1/s1
• InChIKey: QPZHUVZKMSJJHL-LJQANCHMSA-N
• XLogP: 1.62
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S)-7-methoxy-1',9-dimethyl-2-(1-methylimidazol-4-yl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol?

The IUPAC name of [(1S)-7-methoxy-1',9-dimethyl-2-(1-methylimidazol-4-yl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol (CID 71760552) is [(1S)-7-methoxy-1',9-dimethyl-2-(1-methylimidazol-4-yl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol.

What is the SMILES notation for [(1S)-7-methoxy-1',9-dimethyl-2-(1-methylimidazol-4-yl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol?

The canonical SMILES for [(1S)-7-methoxy-1',9-dimethyl-2-(1-methylimidazol-4-yl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol is COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(S(=O)(=O)c1cn(C)cn1)CC31CCN(C)CC1.

What is the InChIKey of [(1S)-7-methoxy-1',9-dimethyl-2-(1-methylimidazol-4-yl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol?

The InChIKey is QPZHUVZKMSJJHL-LJQANCHMSA-N. The full InChI is InChI=1S/C23H31N5O4S/c1-25-9-7-23(8-10-25)14-28(33(30,31)20-12-26(2)15-24-20)19(13-29)22-21(23)17-6-5-16(32-4)11-18(17)27(22)3/h5-6,11-12,15,19,29H,7-10,13-14H2,1-4H3/t19-/m1/s1.

What are the key properties of [(1S)-7-methoxy-1',9-dimethyl-2-(1-methylimidazol-4-yl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol?

[(1S)-7-methoxy-1',9-dimethyl-2-(1-methylimidazol-4-yl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol has a molecular weight of 473.60 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-7-methoxy-1',9-dimethyl-2-(1-methylimidazol-4-yl)sulfonylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol is sourced from PubChem (CID 71760552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).