[(1S)-7-methoxy-9-methyl-1'-(pyridin-4-ylmethyl)spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol

C22H26N4O2 — CID 71760209

IUPAC[(1S)-7-methoxy-9-methyl-1'-(pyridin-4-ylmethyl)spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol
SMILESCOc1ccc2c3c(n(C)c2c1)[C@@H](CO)NCC31CN(Cc2ccncc2)C1
InChIInChI=1S/C22H26N4O2/c1-25-19-9-16(28-2)3-4-17(19)20-21(25)18(11-27)24-12-22(20)13-26(14-22)10-15-5-7-23-8-6-15/h3-9,18,24,27H,10-14H2,1-2H3/t18-/m1/s1
InChIKeyZNHDOHQSXSPXAH-GOSISDBHSA-N
MW378.48 g/mol
LogP1.97
Rot. Bonds4

About [(1S)-7-methoxy-9-methyl-1'-(pyridin-4-ylmethyl)spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol

[(1S)-7-methoxy-9-methyl-1'-(pyridin-4-ylmethyl)spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol (PubChem CID 71760209) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is [(1S)-7-methoxy-9-methyl-1'-(pyridin-4-ylmethyl)spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol.

Molecular Properties

Compound Name[(1S)-7-methoxy-9-methyl-1'-(pyridin-4-ylmethyl)spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol
PubChem CID71760209
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name[(1S)-7-methoxy-9-methyl-1'-(pyridin-4-ylmethyl)spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol
SMILESCOc1ccc2c3c(n(C)c2c1)[C@@H](CO)NCC31CN(Cc2ccncc2)C1
InChIInChI=1S/C22H26N4O2/c1-25-19-9-16(28-2)3-4-17(19)20-21(25)18(11-27)24-12-22(20)13-26(14-22)10-15-5-7-23-8-6-15/h3-9,18,24,27H,10-14H2,1-2H3/t18-/m1/s1
InChIKeyZNHDOHQSXSPXAH-GOSISDBHSA-N
XLogP1.97
TPSA62.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-7-methoxy-9-methyl-1'-(pyridin-4-ylmethyl)spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol?
The IUPAC name of [(1S)-7-methoxy-9-methyl-1'-(pyridin-4-ylmethyl)spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol (CID 71760209) is [(1S)-7-methoxy-9-methyl-1'-(pyridin-4-ylmethyl)spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol.
What is the SMILES notation for [(1S)-7-methoxy-9-methyl-1'-(pyridin-4-ylmethyl)spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol?
The canonical SMILES for [(1S)-7-methoxy-9-methyl-1'-(pyridin-4-ylmethyl)spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol is COc1ccc2c3c(n(C)c2c1)[C@@H](CO)NCC31CN(Cc2ccncc2)C1.
What is the InChIKey of [(1S)-7-methoxy-9-methyl-1'-(pyridin-4-ylmethyl)spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol?
The InChIKey is ZNHDOHQSXSPXAH-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-25-19-9-16(28-2)3-4-17(19)20-21(25)18(11-27)24-12-22(20)13-26(14-22)10-15-5-7-23-8-6-15/h3-9,18,24,27H,10-14H2,1-2H3/t18-/m1/s1.
What are the key properties of [(1S)-7-methoxy-9-methyl-1'-(pyridin-4-ylmethyl)spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol?
[(1S)-7-methoxy-9-methyl-1'-(pyridin-4-ylmethyl)spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol has a molecular weight of 378.48 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-7-methoxy-9-methyl-1'-(pyridin-4-ylmethyl)spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol is sourced from PubChem (CID 71760209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).