[(1S)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1'-methylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol

C26H33N3O3 — CID 71759954

IUPAC[(1S)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1'-methylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol
SMILESCOc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1OC)CC31CCN(C)CC1
InChIInChI=1S/C26H33N3O3/c1-28-12-10-26(11-13-28)17-29(15-18-6-4-5-7-23(18)32-3)22(16-30)25-24(26)20-9-8-19(31-2)14-21(20)27-25/h4-9,14,22,27,30H,10-13,15-17H2,1-3H3/t22-/m1/s1
InChIKeyGWTJHYCXQOQPJT-JOCHJYFZSA-N
MW435.57 g/mol
LogP3.70
Rot. Bonds5

About [(1S)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1'-methylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol

[(1S)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1'-methylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol (PubChem CID 71759954) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is [(1S)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1'-methylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol.

Molecular Properties

Compound Name[(1S)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1'-methylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol
PubChem CID71759954
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name[(1S)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1'-methylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol
SMILESCOc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1OC)CC31CCN(C)CC1
InChIInChI=1S/C26H33N3O3/c1-28-12-10-26(11-13-28)17-29(15-18-6-4-5-7-23(18)32-3)22(16-30)25-24(26)20-9-8-19(31-2)14-21(20)27-25/h4-9,14,22,27,30H,10-13,15-17H2,1-3H3/t22-/m1/s1
InChIKeyGWTJHYCXQOQPJT-JOCHJYFZSA-N
XLogP3.70
TPSA60.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
[(1R)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclopropylmethanone
CID 134829568
[2-[(2-bromophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone
CID 142450359
1-[4-[[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methyl]piperidin-1-yl]ethanone
CID 142475511
2-[4-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carbonyl]phenoxy]acetic acid
CID 142475560
1-[(1S)-2-benzyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]-2-phenylethanone
CID 71729867
[(1S)-1'-(cyclopropylmethyl)-7-methoxy-2-[(2-methoxyphenyl)methyl]-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol
CID 71759006
(1R)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(2-phenylethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
CID 86764878
cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(2-methoxyethoxy)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
CID 142450397
1-[(1R)-1'-(1,3-benzoxazol-2-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]ethanone
CID 86763793
1'-(cyclobutanecarbonyl)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-N,N-dimethylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-7-carboxamide
CID 142475575
[2-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone
CID 142475653

Frequently Asked Questions

What is the IUPAC name of [(1S)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1'-methylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol?
The IUPAC name of [(1S)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1'-methylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol (CID 71759954) is [(1S)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1'-methylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol.
What is the SMILES notation for [(1S)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1'-methylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol?
The canonical SMILES for [(1S)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1'-methylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol is COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1OC)CC31CCN(C)CC1.
What is the InChIKey of [(1S)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1'-methylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol?
The InChIKey is GWTJHYCXQOQPJT-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-28-12-10-26(11-13-28)17-29(15-18-6-4-5-7-23(18)32-3)22(16-30)25-24(26)20-9-8-19(31-2)14-21(20)27-25/h4-9,14,22,27,30H,10-13,15-17H2,1-3H3/t22-/m1/s1.
What are the key properties of [(1S)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1'-methylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol?
[(1S)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1'-methylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol has a molecular weight of 435.57 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1'-methylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol is sourced from PubChem (CID 71759954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).