2-benzyl-1-butyl-9-phenyl-1H-pyrrolo[3,4-b]quinolin-3-one

C28H26N2O — CID 14966253

IUPAC2-benzyl-1-butyl-9-phenyl-1H-pyrrolo[3,4-b]quinolin-3-one
SMILESCCCCC1c2c(nc3ccccc3c2-c2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C28H26N2O/c1-2-3-18-24-26-25(21-14-8-5-9-15-21)22-16-10-11-17-23(22)29-27(26)28(31)30(24)19-20-12-6-4-7-13-20/h4-17,24H,2-3,18-19H2,1H3
InChIKeyXHACLXKNCUGNGZ-UHFFFAOYSA-N
MW406.53 g/mol
LogP6.79
Rot. Bonds6

About 2-benzyl-1-butyl-9-phenyl-1H-pyrrolo[3,4-b]quinolin-3-one

2-benzyl-1-butyl-9-phenyl-1H-pyrrolo[3,4-b]quinolin-3-one (PubChem CID 14966253) has the molecular formula C28H26N2O and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-benzyl-1-butyl-9-phenyl-1H-pyrrolo[3,4-b]quinolin-3-one.

Molecular Properties

Compound Name2-benzyl-1-butyl-9-phenyl-1H-pyrrolo[3,4-b]quinolin-3-one
PubChem CID14966253
Molecular FormulaC28H26N2O
Molecular Weight406.53 g/mol
Exact Mass406.20
IUPAC Name2-benzyl-1-butyl-9-phenyl-1H-pyrrolo[3,4-b]quinolin-3-one
SMILESCCCCC1c2c(nc3ccccc3c2-c2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C28H26N2O/c1-2-3-18-24-26-25(21-14-8-5-9-15-21)22-16-10-11-17-23(22)29-27(26)28(31)30(24)19-20-12-6-4-7-13-20/h4-17,24H,2-3,18-19H2,1H3
InChIKeyXHACLXKNCUGNGZ-UHFFFAOYSA-N
XLogP6.79
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-butyl-9-phenyl-1H-pyrrolo[3,4-b]quinolin-3-one?
The IUPAC name of 2-benzyl-1-butyl-9-phenyl-1H-pyrrolo[3,4-b]quinolin-3-one (CID 14966253) is 2-benzyl-1-butyl-9-phenyl-1H-pyrrolo[3,4-b]quinolin-3-one.
What is the SMILES notation for 2-benzyl-1-butyl-9-phenyl-1H-pyrrolo[3,4-b]quinolin-3-one?
The canonical SMILES for 2-benzyl-1-butyl-9-phenyl-1H-pyrrolo[3,4-b]quinolin-3-one is CCCCC1c2c(nc3ccccc3c2-c2ccccc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-butyl-9-phenyl-1H-pyrrolo[3,4-b]quinolin-3-one?
The InChIKey is XHACLXKNCUGNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O/c1-2-3-18-24-26-25(21-14-8-5-9-15-21)22-16-10-11-17-23(22)29-27(26)28(31)30(24)19-20-12-6-4-7-13-20/h4-17,24H,2-3,18-19H2,1H3.
What are the key properties of 2-benzyl-1-butyl-9-phenyl-1H-pyrrolo[3,4-b]quinolin-3-one?
2-benzyl-1-butyl-9-phenyl-1H-pyrrolo[3,4-b]quinolin-3-one has a molecular weight of 406.53 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-butyl-9-phenyl-1H-pyrrolo[3,4-b]quinolin-3-one is sourced from PubChem (CID 14966253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).