methyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]-3-methylbutanoate

C38H34FN3O6 — CID 91515834

IUPACmethyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)Oc1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12)C(C)C
InChIInChI=1S/C38H34FN3O6/c1-23(2)31(37(44)46-3)41-38(45)48-34-28-15-10-20-40-32(28)35(47-33(25-11-6-4-7-12-25)26-13-8-5-9-14-26)30-29(34)22-42(36(30)43)21-24-16-18-27(39)19-17-24/h4-20,22-23,31,33,43H,21H2,1-3H3,(H,41,45)
InChIKeyJNKBNTMGGPJWBE-UHFFFAOYSA-N
MW647.70 g/mol
LogP7.54
Rot. Bonds10

About methyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]-3-methylbutanoate

methyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]-3-methylbutanoate (PubChem CID 91515834) has the molecular formula C38H34FN3O6 and a molecular weight of 647.70 g/mol. Its IUPAC name is methyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]-3-methylbutanoate
PubChem CID91515834
Molecular FormulaC38H34FN3O6
Molecular Weight647.70 g/mol
Exact Mass647.24
IUPAC Namemethyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)Oc1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12)C(C)C
InChIInChI=1S/C38H34FN3O6/c1-23(2)31(37(44)46-3)41-38(45)48-34-28-15-10-20-40-32(28)35(47-33(25-11-6-4-7-12-25)26-13-8-5-9-14-26)30-29(34)22-42(36(30)43)21-24-16-18-27(39)19-17-24/h4-20,22-23,31,33,43H,21H2,1-3H3,(H,41,45)
InChIKeyJNKBNTMGGPJWBE-UHFFFAOYSA-N
XLogP7.54
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.70
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]-3-methylbutanoate with MolForge

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Related Compounds

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]-5-(hydroxymethyl)pyrrolo[3,4-g]quinolin-8-ol
CID 91025709
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate
CID 90871427
tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]carbamate
CID 90707826
[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
9-benzhydryloxy-5-(hydroxymethyl)-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol
CID 91384854
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
7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-N-(1-pyridin-3-ylethyl)pyrrolo[3,4-g]quinoline-5-carboxamide
CID 90919199
[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl]-phenylmethanone
CID 90819307
[7-[(4-fluorophenyl)methyl]-8-hydroxy-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate
CID 91184539

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]-3-methylbutanoate (CID 91515834) is methyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]-3-methylbutanoate is COC(=O)C(NC(=O)Oc1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12)C(C)C.
What is the InChIKey of methyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]-3-methylbutanoate?
The InChIKey is JNKBNTMGGPJWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34FN3O6/c1-23(2)31(37(44)46-3)41-38(45)48-34-28-15-10-20-40-32(28)35(47-33(25-11-6-4-7-12-25)26-13-8-5-9-14-26)30-29(34)22-42(36(30)43)21-24-16-18-27(39)19-17-24/h4-20,22-23,31,33,43H,21H2,1-3H3,(H,41,45).
What are the key properties of methyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]-3-methylbutanoate?
methyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]-3-methylbutanoate has a molecular weight of 647.70 g/mol, XLogP of 7.54, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]-3-methylbutanoate is sourced from PubChem (CID 91515834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).