9-amino-2-cyclobutyl-5-(2,6-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol

C22H19F2N3O2 — CID 136503764

IUPAC9-amino-2-cyclobutyl-5-(2,6-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol
SMILESCOc1cc(F)c(-c2cccc3c(N)c4c(O)n(C5CCC5)cc4nc23)c(F)c1
InChIInChI=1S/C22H19F2N3O2/c1-29-12-8-15(23)18(16(24)9-12)13-6-3-7-14-20(25)19-17(26-21(13)14)10-27(22(19)28)11-4-2-5-11/h3,6-11,28H,2,4-5,25H2,1H3
InChIKeyYDICXJUBFMGHCX-UHFFFAOYSA-N
MW395.41 g/mol
LogP5.16
Rot. Bonds3

About 9-amino-2-cyclobutyl-5-(2,6-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol

9-amino-2-cyclobutyl-5-(2,6-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol (PubChem CID 136503764) has the molecular formula C22H19F2N3O2 and a molecular weight of 395.41 g/mol. Its IUPAC name is 9-amino-2-cyclobutyl-5-(2,6-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol.

Molecular Properties

Compound Name9-amino-2-cyclobutyl-5-(2,6-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol
PubChem CID136503764
Molecular FormulaC22H19F2N3O2
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name9-amino-2-cyclobutyl-5-(2,6-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol
SMILESCOc1cc(F)c(-c2cccc3c(N)c4c(O)n(C5CCC5)cc4nc23)c(F)c1
InChIInChI=1S/C22H19F2N3O2/c1-29-12-8-15(23)18(16(24)9-12)13-6-3-7-14-20(25)19-17(26-21(13)14)10-27(22(19)28)11-4-2-5-11/h3,6-11,28H,2,4-5,25H2,1H3
InChIKeyYDICXJUBFMGHCX-UHFFFAOYSA-N
XLogP5.16
TPSA73.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.41
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-amino-2-cyclobutyl-5-(2,6-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol?
The IUPAC name of 9-amino-2-cyclobutyl-5-(2,6-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol (CID 136503764) is 9-amino-2-cyclobutyl-5-(2,6-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol.
What is the SMILES notation for 9-amino-2-cyclobutyl-5-(2,6-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol?
The canonical SMILES for 9-amino-2-cyclobutyl-5-(2,6-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol is COc1cc(F)c(-c2cccc3c(N)c4c(O)n(C5CCC5)cc4nc23)c(F)c1.
What is the InChIKey of 9-amino-2-cyclobutyl-5-(2,6-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol?
The InChIKey is YDICXJUBFMGHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O2/c1-29-12-8-15(23)18(16(24)9-12)13-6-3-7-14-20(25)19-17(26-21(13)14)10-27(22(19)28)11-4-2-5-11/h3,6-11,28H,2,4-5,25H2,1H3.
What are the key properties of 9-amino-2-cyclobutyl-5-(2,6-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol?
9-amino-2-cyclobutyl-5-(2,6-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol has a molecular weight of 395.41 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-2-cyclobutyl-5-(2,6-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol is sourced from PubChem (CID 136503764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).