ethyl 2-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]acetate

C32H32FN3O7S — CID 58000132

IUPACethyl 2-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]acetate
SMILESCCOC(=O)CN1Cc2c(c(OCc3ccc(OC)cc3)c3ncc(Cc4ccc(F)cc4)cc3c2N(C)S(C)(=O)=O)C1=O
InChIInChI=1S/C32H32FN3O7S/c1-5-42-27(37)18-36-17-26-28(32(36)38)31(43-19-21-8-12-24(41-3)13-9-21)29-25(30(26)35(2)44(4,39)40)15-22(16-34-29)14-20-6-10-23(33)11-7-20/h6-13,15-16H,5,14,17-19H2,1-4H3
InChIKeyBEDZZQAOTQAIJP-UHFFFAOYSA-N
MW621.69 g/mol
LogP4.47
Rot. Bonds11

About ethyl 2-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]acetate

ethyl 2-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]acetate (PubChem CID 58000132) has the molecular formula C32H32FN3O7S and a molecular weight of 621.69 g/mol. Its IUPAC name is ethyl 2-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]acetate
PubChem CID58000132
Molecular FormulaC32H32FN3O7S
Molecular Weight621.69 g/mol
Exact Mass621.19
IUPAC Nameethyl 2-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]acetate
SMILESCCOC(=O)CN1Cc2c(c(OCc3ccc(OC)cc3)c3ncc(Cc4ccc(F)cc4)cc3c2N(C)S(C)(=O)=O)C1=O
InChIInChI=1S/C32H32FN3O7S/c1-5-42-27(37)18-36-17-26-28(32(36)38)31(43-19-21-8-12-24(41-3)13-9-21)29-25(30(26)35(2)44(4,39)40)15-22(16-34-29)14-20-6-10-23(33)11-7-20/h6-13,15-16H,5,14,17-19H2,1-4H3
InChIKeyBEDZZQAOTQAIJP-UHFFFAOYSA-N
XLogP4.47
TPSA115.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.69
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]acetate?
The IUPAC name of ethyl 2-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]acetate (CID 58000132) is ethyl 2-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]acetate is CCOC(=O)CN1Cc2c(c(OCc3ccc(OC)cc3)c3ncc(Cc4ccc(F)cc4)cc3c2N(C)S(C)(=O)=O)C1=O.
What is the InChIKey of ethyl 2-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]acetate?
The InChIKey is BEDZZQAOTQAIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O7S/c1-5-42-27(37)18-36-17-26-28(32(36)38)31(43-19-21-8-12-24(41-3)13-9-21)29-25(30(26)35(2)44(4,39)40)15-22(16-34-29)14-20-6-10-23(33)11-7-20/h6-13,15-16H,5,14,17-19H2,1-4H3.
What are the key properties of ethyl 2-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]acetate?
ethyl 2-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]acetate has a molecular weight of 621.69 g/mol, XLogP of 4.47, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-5-[methyl(methylsulfonyl)amino]-8-oxo-6H-pyrrolo[3,4-g]quinolin-7-yl]acetate is sourced from PubChem (CID 58000132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).