7-(cyclopropylmethyl)-3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one

C31H29FN2O4 — CID 58000137

IUPAC7-(cyclopropylmethyl)-3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCOc1ccc(COc2c3c(c(OC)c4cc(Cc5ccc(F)cc5)cnc24)CN(CC2CC2)C3=O)cc1
InChIInChI=1S/C31H29FN2O4/c1-36-24-11-7-21(8-12-24)18-38-30-27-26(17-34(31(27)35)16-20-3-4-20)29(37-2)25-14-22(15-33-28(25)30)13-19-5-9-23(32)10-6-19/h5-12,14-15,20H,3-4,13,16-18H2,1-2H3
InChIKeyAEYVMPSZASQKHL-UHFFFAOYSA-N
MW512.58 g/mol
LogP5.93
Rot. Bonds9

About 7-(cyclopropylmethyl)-3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one

7-(cyclopropylmethyl)-3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 58000137) has the molecular formula C31H29FN2O4 and a molecular weight of 512.58 g/mol. Its IUPAC name is 7-(cyclopropylmethyl)-3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

Compound Name7-(cyclopropylmethyl)-3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one
PubChem CID58000137
Molecular FormulaC31H29FN2O4
Molecular Weight512.58 g/mol
Exact Mass512.21
IUPAC Name7-(cyclopropylmethyl)-3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCOc1ccc(COc2c3c(c(OC)c4cc(Cc5ccc(F)cc5)cnc24)CN(CC2CC2)C3=O)cc1
InChIInChI=1S/C31H29FN2O4/c1-36-24-11-7-21(8-12-24)18-38-30-27-26(17-34(31(27)35)16-20-3-4-20)29(37-2)25-14-22(15-33-28(25)30)13-19-5-9-23(32)10-6-19/h5-12,14-15,20H,3-4,13,16-18H2,1-2H3
InChIKeyAEYVMPSZASQKHL-UHFFFAOYSA-N
XLogP5.93
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethyl)-3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 7-(cyclopropylmethyl)-3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one (CID 58000137) is 7-(cyclopropylmethyl)-3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one.
What is the SMILES notation for 7-(cyclopropylmethyl)-3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one?
The canonical SMILES for 7-(cyclopropylmethyl)-3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one is COc1ccc(COc2c3c(c(OC)c4cc(Cc5ccc(F)cc5)cnc24)CN(CC2CC2)C3=O)cc1.
What is the InChIKey of 7-(cyclopropylmethyl)-3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one?
The InChIKey is AEYVMPSZASQKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O4/c1-36-24-11-7-21(8-12-24)18-38-30-27-26(17-34(31(27)35)16-20-3-4-20)29(37-2)25-14-22(15-33-28(25)30)13-19-5-9-23(32)10-6-19/h5-12,14-15,20H,3-4,13,16-18H2,1-2H3.
What are the key properties of 7-(cyclopropylmethyl)-3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one?
7-(cyclopropylmethyl)-3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 512.58 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethyl)-3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 58000137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).