9-amino-2-cyclopentyl-5-(2,5-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol

C23H21F2N3O2 — CID 136598335

IUPAC9-amino-2-cyclopentyl-5-(2,5-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol
SMILESCOc1cc(F)c(-c2cccc3c(N)c4c(O)n(C5CCCC5)cc4nc23)cc1F
InChIInChI=1S/C23H21F2N3O2/c1-30-19-10-16(24)15(9-17(19)25)13-7-4-8-14-21(26)20-18(27-22(13)14)11-28(23(20)29)12-5-2-3-6-12/h4,7-12,29H,2-3,5-6,26H2,1H3
InChIKeyDSTOPVRDSYCIQS-UHFFFAOYSA-N
MW409.44 g/mol
LogP5.55
Rot. Bonds3

About 9-amino-2-cyclopentyl-5-(2,5-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol

9-amino-2-cyclopentyl-5-(2,5-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol (PubChem CID 136598335) has the molecular formula C23H21F2N3O2 and a molecular weight of 409.44 g/mol. Its IUPAC name is 9-amino-2-cyclopentyl-5-(2,5-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol.

Molecular Properties

Compound Name9-amino-2-cyclopentyl-5-(2,5-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol
PubChem CID136598335
Molecular FormulaC23H21F2N3O2
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name9-amino-2-cyclopentyl-5-(2,5-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol
SMILESCOc1cc(F)c(-c2cccc3c(N)c4c(O)n(C5CCCC5)cc4nc23)cc1F
InChIInChI=1S/C23H21F2N3O2/c1-30-19-10-16(24)15(9-17(19)25)13-7-4-8-14-21(26)20-18(27-22(13)14)11-28(23(20)29)12-5-2-3-6-12/h4,7-12,29H,2-3,5-6,26H2,1H3
InChIKeyDSTOPVRDSYCIQS-UHFFFAOYSA-N
XLogP5.55
TPSA73.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.44
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-amino-2-cyclobutyl-5-(2,6-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol
CID 136503764
9-amino-2-cyclobutyl-5-(3-methoxy-4-pyridinyl)pyrrolo[3,4-b]quinolin-1-ol
CID 136613315
9-amino-2-cyclopentyl-5-(2,4-dimethoxypyrimidin-5-yl)pyrrolo[3,4-b]quinolin-1-ol
CID 136648025
9-amino-2-cyclobutyl-5-(2,6-dimethoxy-3-pyridinyl)pyrrolo[3,4-b]quinolin-1-ol
CID 136649756
9-amino-5-(2-chloro-6-methoxyphenyl)-2-cyclopropylpyrrolo[3,4-b]quinolin-1-ol
CID 136612019
9-amino-2-cyclopropyl-5-(2-fluoro-6-methyl-3-pyridinyl)pyrrolo[3,4-b]quinolin-1-ol
CID 136638620
4-(9-amino-2-cyclobutyl-1-hydroxypyrrolo[3,4-b]quinolin-5-yl)-6-methoxypyridine-3-carbonitrile
CID 136650584
9-amino-2-cyclopropyl-6-fluoro-5-(5-fluoro-2-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol
CID 136613450
9-amino-2-cyclobutyl-6-fluoro-5-(2-methoxy-3-pyridinyl)pyrrolo[3,4-b]quinolin-1-ol
CID 136649446
9-amino-5-(2-fluoro-4-methoxyphenyl)-2-propylpyrrolo[3,4-b]quinolin-1-ol
CID 136648303
9-amino-2-(cyclobutadienyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrrolo[3,4-b]quinolin-1-ol
CID 136658354
9-amino-5-(2,5-difluorophenyl)-2-propylpyrrolo[3,4-b]quinolin-1-ol
CID 136630982

Frequently Asked Questions

What is the IUPAC name of 9-amino-2-cyclopentyl-5-(2,5-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol?
The IUPAC name of 9-amino-2-cyclopentyl-5-(2,5-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol (CID 136598335) is 9-amino-2-cyclopentyl-5-(2,5-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol.
What is the SMILES notation for 9-amino-2-cyclopentyl-5-(2,5-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol?
The canonical SMILES for 9-amino-2-cyclopentyl-5-(2,5-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol is COc1cc(F)c(-c2cccc3c(N)c4c(O)n(C5CCCC5)cc4nc23)cc1F.
What is the InChIKey of 9-amino-2-cyclopentyl-5-(2,5-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol?
The InChIKey is DSTOPVRDSYCIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O2/c1-30-19-10-16(24)15(9-17(19)25)13-7-4-8-14-21(26)20-18(27-22(13)14)11-28(23(20)29)12-5-2-3-6-12/h4,7-12,29H,2-3,5-6,26H2,1H3.
What are the key properties of 9-amino-2-cyclopentyl-5-(2,5-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol?
9-amino-2-cyclopentyl-5-(2,5-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol has a molecular weight of 409.44 g/mol, XLogP of 5.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-2-cyclopentyl-5-(2,5-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol is sourced from PubChem (CID 136598335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).