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

C22H21N3O3 — CID 25129987

IUPAC9-amino-2-cyclopropyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCOc1ccc(OC)c(-c2cccc3c(N)c4c(nc23)CN(C2CC2)C4=O)c1
InChIInChI=1S/C22H21N3O3/c1-27-13-8-9-18(28-2)16(10-13)14-4-3-5-15-20(23)19-17(24-21(14)15)11-25(22(19)26)12-6-7-12/h3-5,8-10,12H,6-7,11H2,1-2H3,(H2,23,24)
InChIKeyHYXFNGLXNMLTNQ-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.62
Rot. Bonds4

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

9-amino-2-cyclopropyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one (PubChem CID 25129987) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 9-amino-2-cyclopropyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one.

Molecular Properties

Compound Name9-amino-2-cyclopropyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one
PubChem CID25129987
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name9-amino-2-cyclopropyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCOc1ccc(OC)c(-c2cccc3c(N)c4c(nc23)CN(C2CC2)C4=O)c1
InChIInChI=1S/C22H21N3O3/c1-27-13-8-9-18(28-2)16(10-13)14-4-3-5-15-20(23)19-17(24-21(14)15)11-25(22(19)26)12-6-7-12/h3-5,8-10,12H,6-7,11H2,1-2H3,(H2,23,24)
InChIKeyHYXFNGLXNMLTNQ-UHFFFAOYSA-N
XLogP3.62
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-amino-2-cyclopropyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The IUPAC name of 9-amino-2-cyclopropyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one (CID 25129987) is 9-amino-2-cyclopropyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one.
What is the SMILES notation for 9-amino-2-cyclopropyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The canonical SMILES for 9-amino-2-cyclopropyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one is COc1ccc(OC)c(-c2cccc3c(N)c4c(nc23)CN(C2CC2)C4=O)c1.
What is the InChIKey of 9-amino-2-cyclopropyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The InChIKey is HYXFNGLXNMLTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-27-13-8-9-18(28-2)16(10-13)14-4-3-5-15-20(23)19-17(24-21(14)15)11-25(22(19)26)12-6-7-12/h3-5,8-10,12H,6-7,11H2,1-2H3,(H2,23,24).
What are the key properties of 9-amino-2-cyclopropyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
9-amino-2-cyclopropyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one has a molecular weight of 375.43 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-2-cyclopropyl-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one is sourced from PubChem (CID 25129987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).