9-amino-2-cyclopentyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one

C24H25N3O3 — CID 54581333

IUPAC9-amino-2-cyclopentyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCOc1ccc(OC)c(-c2cccc3c(N)c4c(nc23)CN(C2CCCC2)C4=O)c1
InChIInChI=1S/C24H25N3O3/c1-29-15-10-11-20(30-2)18(12-15)16-8-5-9-17-22(25)21-19(26-23(16)17)13-27(24(21)28)14-6-3-4-7-14/h5,8-12,14H,3-4,6-7,13H2,1-2H3,(H2,25,26)
InChIKeySUBCTDHFKBVAQE-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.40
Rot. Bonds4

About 9-amino-2-cyclopentyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one

9-amino-2-cyclopentyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one (PubChem CID 54581333) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 9-amino-2-cyclopentyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one.

Molecular Properties

Compound Name9-amino-2-cyclopentyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one
PubChem CID54581333
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name9-amino-2-cyclopentyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCOc1ccc(OC)c(-c2cccc3c(N)c4c(nc23)CN(C2CCCC2)C4=O)c1
InChIInChI=1S/C24H25N3O3/c1-29-15-10-11-20(30-2)18(12-15)16-8-5-9-17-22(25)21-19(26-23(16)17)13-27(24(21)28)14-6-3-4-7-14/h5,8-12,14H,3-4,6-7,13H2,1-2H3,(H2,25,26)
InChIKeySUBCTDHFKBVAQE-UHFFFAOYSA-N
XLogP4.40
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-amino-2-cyclopentyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The IUPAC name of 9-amino-2-cyclopentyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one (CID 54581333) is 9-amino-2-cyclopentyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one.
What is the SMILES notation for 9-amino-2-cyclopentyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The canonical SMILES for 9-amino-2-cyclopentyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one is COc1ccc(OC)c(-c2cccc3c(N)c4c(nc23)CN(C2CCCC2)C4=O)c1.
What is the InChIKey of 9-amino-2-cyclopentyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The InChIKey is SUBCTDHFKBVAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-29-15-10-11-20(30-2)18(12-15)16-8-5-9-17-22(25)21-19(26-23(16)17)13-27(24(21)28)14-6-3-4-7-14/h5,8-12,14H,3-4,6-7,13H2,1-2H3,(H2,25,26).
What are the key properties of 9-amino-2-cyclopentyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
9-amino-2-cyclopentyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one has a molecular weight of 403.48 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-2-cyclopentyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one is sourced from PubChem (CID 54581333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).