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

C22H21N3O4 — CID 25131332

IUPAC9-amino-2-cyclopropyl-5-(3,4-dimethoxyphenoxy)-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCOc1ccc(Oc2cccc3c(N)c4c(nc23)CN(C2CC2)C4=O)cc1OC
InChIInChI=1S/C22H21N3O4/c1-27-16-9-8-13(10-18(16)28-2)29-17-5-3-4-14-20(23)19-15(24-21(14)17)11-25(22(19)26)12-6-7-12/h3-5,8-10,12H,6-7,11H2,1-2H3,(H2,23,24)
InChIKeyIPJPFHRWPQGUSB-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.74
Rot. Bonds5

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

9-amino-2-cyclopropyl-5-(3,4-dimethoxyphenoxy)-3H-pyrrolo[3,4-b]quinolin-1-one (PubChem CID 25131332) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 9-amino-2-cyclopropyl-5-(3,4-dimethoxyphenoxy)-3H-pyrrolo[3,4-b]quinolin-1-one.

Molecular Properties

Compound Name9-amino-2-cyclopropyl-5-(3,4-dimethoxyphenoxy)-3H-pyrrolo[3,4-b]quinolin-1-one
PubChem CID25131332
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name9-amino-2-cyclopropyl-5-(3,4-dimethoxyphenoxy)-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCOc1ccc(Oc2cccc3c(N)c4c(nc23)CN(C2CC2)C4=O)cc1OC
InChIInChI=1S/C22H21N3O4/c1-27-16-9-8-13(10-18(16)28-2)29-17-5-3-4-14-20(23)19-15(24-21(14)17)11-25(22(19)26)12-6-7-12/h3-5,8-10,12H,6-7,11H2,1-2H3,(H2,23,24)
InChIKeyIPJPFHRWPQGUSB-UHFFFAOYSA-N
XLogP3.74
TPSA86.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-amino-2-cyclopropyl-5-(3,4-dimethoxyphenoxy)-3H-pyrrolo[3,4-b]quinolin-1-one?
The IUPAC name of 9-amino-2-cyclopropyl-5-(3,4-dimethoxyphenoxy)-3H-pyrrolo[3,4-b]quinolin-1-one (CID 25131332) is 9-amino-2-cyclopropyl-5-(3,4-dimethoxyphenoxy)-3H-pyrrolo[3,4-b]quinolin-1-one.
What is the SMILES notation for 9-amino-2-cyclopropyl-5-(3,4-dimethoxyphenoxy)-3H-pyrrolo[3,4-b]quinolin-1-one?
The canonical SMILES for 9-amino-2-cyclopropyl-5-(3,4-dimethoxyphenoxy)-3H-pyrrolo[3,4-b]quinolin-1-one is COc1ccc(Oc2cccc3c(N)c4c(nc23)CN(C2CC2)C4=O)cc1OC.
What is the InChIKey of 9-amino-2-cyclopropyl-5-(3,4-dimethoxyphenoxy)-3H-pyrrolo[3,4-b]quinolin-1-one?
The InChIKey is IPJPFHRWPQGUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-27-16-9-8-13(10-18(16)28-2)29-17-5-3-4-14-20(23)19-15(24-21(14)17)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-(3,4-dimethoxyphenoxy)-3H-pyrrolo[3,4-b]quinolin-1-one?
9-amino-2-cyclopropyl-5-(3,4-dimethoxyphenoxy)-3H-pyrrolo[3,4-b]quinolin-1-one has a molecular weight of 391.43 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-2-cyclopropyl-5-(3,4-dimethoxyphenoxy)-3H-pyrrolo[3,4-b]quinolin-1-one is sourced from PubChem (CID 25131332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).