9-benzhydryloxy-5-(hydroxymethyl)-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol

C33H28N2O4 — CID 91384854

IUPAC9-benzhydryloxy-5-(hydroxymethyl)-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol
SMILESCOc1ccc(Cn2cc3c(CO)c4cccnc4c(OC(c4ccccc4)c4ccccc4)c3c2O)cc1
InChIInChI=1S/C33H28N2O4/c1-38-25-16-14-22(15-17-25)19-35-20-27-28(21-36)26-13-8-18-34-30(26)32(29(27)33(35)37)39-31(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-18,20,31,36-37H,19,21H2,1H3
InChIKeySGWASNUJAONQPO-UHFFFAOYSA-N
MW516.60 g/mol
LogP6.61
Rot. Bonds8

About 9-benzhydryloxy-5-(hydroxymethyl)-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol

9-benzhydryloxy-5-(hydroxymethyl)-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol (PubChem CID 91384854) has the molecular formula C33H28N2O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 9-benzhydryloxy-5-(hydroxymethyl)-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol.

Molecular Properties

Compound Name9-benzhydryloxy-5-(hydroxymethyl)-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol
PubChem CID91384854
Molecular FormulaC33H28N2O4
Molecular Weight516.60 g/mol
Exact Mass516.20
IUPAC Name9-benzhydryloxy-5-(hydroxymethyl)-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol
SMILESCOc1ccc(Cn2cc3c(CO)c4cccnc4c(OC(c4ccccc4)c4ccccc4)c3c2O)cc1
InChIInChI=1S/C33H28N2O4/c1-38-25-16-14-22(15-17-25)19-35-20-27-28(21-36)26-13-8-18-34-30(26)32(29(27)33(35)37)39-31(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-18,20,31,36-37H,19,21H2,1H3
InChIKeySGWASNUJAONQPO-UHFFFAOYSA-N
XLogP6.61
TPSA76.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)pyrrolo[3,4-g]quinolin-8-ol
CID 91025709
9-(2,2-diphenylethyl)-7-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)pyrrolo[3,4-g]quinolin-8-ol
CID 91047653
methyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]-3-methylbutanoate
CID 91515834
tert-butyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]acetate
CID 91322340
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-acetamido-4-methyl-1,3-thiazole-5-sulfonate
CID 91427804
tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]carbamate
CID 90707826
tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-ethylsulfamoyl]-N-ethylcarbamate
CID 91141357
7-[(4-fluorophenyl)methyl]-5-methoxypyrrolo[3,4-g]quinoline-8,9-diol
CID 91489906
ethyl (2S)-2-[2-[4-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate
CID 91080512
9-amino-5-(2-fluoro-3-pyridinyl)-2-[(4-methoxyphenyl)methyl]pyrrolo[3,4-b]quinolin-1-ol
CID 136622323
7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)pyrrolo[3,4-g]quinoline-8,9-diol
CID 91558422
8-benzhydryloxy-5-methoxyquinoline-6,7-dicarboxylic acid
CID 150124520

Frequently Asked Questions

What is the IUPAC name of 9-benzhydryloxy-5-(hydroxymethyl)-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol?
The IUPAC name of 9-benzhydryloxy-5-(hydroxymethyl)-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol (CID 91384854) is 9-benzhydryloxy-5-(hydroxymethyl)-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol.
What is the SMILES notation for 9-benzhydryloxy-5-(hydroxymethyl)-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol?
The canonical SMILES for 9-benzhydryloxy-5-(hydroxymethyl)-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol is COc1ccc(Cn2cc3c(CO)c4cccnc4c(OC(c4ccccc4)c4ccccc4)c3c2O)cc1.
What is the InChIKey of 9-benzhydryloxy-5-(hydroxymethyl)-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol?
The InChIKey is SGWASNUJAONQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O4/c1-38-25-16-14-22(15-17-25)19-35-20-27-28(21-36)26-13-8-18-34-30(26)32(29(27)33(35)37)39-31(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-18,20,31,36-37H,19,21H2,1H3.
What are the key properties of 9-benzhydryloxy-5-(hydroxymethyl)-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol?
9-benzhydryloxy-5-(hydroxymethyl)-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol has a molecular weight of 516.60 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzhydryloxy-5-(hydroxymethyl)-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol is sourced from PubChem (CID 91384854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).