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

C38H34FN3O6 — CID 91322340

IUPACtert-butyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)Oc1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C38H34FN3O6/c1-38(2,3)48-30(43)21-41-37(45)47-34-28-15-10-20-40-32(28)35(46-33(25-11-6-4-7-12-25)26-13-8-5-9-14-26)31-29(34)23-42(36(31)44)22-24-16-18-27(39)19-17-24/h4-20,23,33,44H,21-22H2,1-3H3,(H,41,45)
InChIKeyLBRXFKKOADFOSW-UHFFFAOYSA-N
MW647.70 g/mol
LogP7.68
Rot. Bonds9

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

tert-butyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]acetate (PubChem CID 91322340) has the molecular formula C38H34FN3O6 and a molecular weight of 647.70 g/mol. Its IUPAC name is tert-butyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]acetate
PubChem CID91322340
Molecular FormulaC38H34FN3O6
Molecular Weight647.70 g/mol
Exact Mass647.24
IUPAC Nametert-butyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)Oc1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C38H34FN3O6/c1-38(2,3)48-30(43)21-41-37(45)47-34-28-15-10-20-40-32(28)35(46-33(25-11-6-4-7-12-25)26-13-8-5-9-14-26)31-29(34)23-42(36(31)44)22-24-16-18-27(39)19-17-24/h4-20,23,33,44H,21-22H2,1-3H3,(H,41,45)
InChIKeyLBRXFKKOADFOSW-UHFFFAOYSA-N
XLogP7.68
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.70
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]-3-methylbutanoate
CID 91515834
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]-5-(hydroxymethyl)pyrrolo[3,4-g]quinolin-8-ol
CID 91025709
tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]-ethylsulfamoyl]-N-ethylcarbamate
CID 91141357
[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-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate
CID 90871427
tert-butyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate
CID 158239892
9-benzhydryloxy-5-(hydroxymethyl)-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-g]quinolin-8-ol
CID 91384854
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-(2-formamidoethyl)carbamate
CID 143148988
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]-5-methoxypyrrolo[3,4-g]quinoline-8,9-diol
CID 91489906
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;ethane
CID 142885951

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]acetate?
The IUPAC name of tert-butyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]acetate (CID 91322340) is tert-butyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]acetate?
The canonical SMILES for tert-butyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]acetate is CC(C)(C)OC(=O)CNC(=O)Oc1c2cccnc2c(OC(c2ccccc2)c2ccccc2)c2c(O)n(Cc3ccc(F)cc3)cc12.
What is the InChIKey of tert-butyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]acetate?
The InChIKey is LBRXFKKOADFOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34FN3O6/c1-38(2,3)48-30(43)21-41-37(45)47-34-28-15-10-20-40-32(28)35(46-33(25-11-6-4-7-12-25)26-13-8-5-9-14-26)31-29(34)23-42(36(31)44)22-24-16-18-27(39)19-17-24/h4-20,23,33,44H,21-22H2,1-3H3,(H,41,45).
What are the key properties of tert-butyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]acetate?
tert-butyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]acetate has a molecular weight of 647.70 g/mol, XLogP of 7.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl]oxycarbonylamino]acetate is sourced from PubChem (CID 91322340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).