9-amino-2-cyclopentyl-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde

C24H24FN3O2 — CID 174598078

IUPAC9-amino-2-cyclopentyl-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde
SMILESCOc1cc(F)cc(-c2cccc3c(N)c4c(nc23)CN(C2CCCC2)C4C=O)c1
InChIInChI=1S/C24H24FN3O2/c1-30-17-10-14(9-15(25)11-17)18-7-4-8-19-23(26)22-20(27-24(18)19)12-28(21(22)13-29)16-5-2-3-6-16/h4,7-11,13,16,21H,2-3,5-6,12H2,1H3,(H2,26,27)
InChIKeyCKIHURUOJYWJDF-UHFFFAOYSA-N
MW405.47 g/mol
LogP4.63
Rot. Bonds4

About 9-amino-2-cyclopentyl-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde

9-amino-2-cyclopentyl-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde (PubChem CID 174598078) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is 9-amino-2-cyclopentyl-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde.

Molecular Properties

Compound Name9-amino-2-cyclopentyl-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde
PubChem CID174598078
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC Name9-amino-2-cyclopentyl-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde
SMILESCOc1cc(F)cc(-c2cccc3c(N)c4c(nc23)CN(C2CCCC2)C4C=O)c1
InChIInChI=1S/C24H24FN3O2/c1-30-17-10-14(9-15(25)11-17)18-7-4-8-19-23(26)22-20(27-24(18)19)12-28(21(22)13-29)16-5-2-3-6-16/h4,7-11,13,16,21H,2-3,5-6,12H2,1H3,(H2,26,27)
InChIKeyCKIHURUOJYWJDF-UHFFFAOYSA-N
XLogP4.63
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde
CID 174598061
9-amino-5-bromo-2-cyclopentyl-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde
CID 174598114
9-amino-2-cyclopropyl-5-fluoro-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde
CID 174613680
9-amino-5-(2-chloro-6-methyl-3-pyridinyl)-2-cyclopropyl-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde
CID 174613638
9-amino-2-ethyl-5-(4-fluoro-3-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde
CID 174613635
9-amino-2-ethyl-6-fluoro-5-(2-fluoro-6-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde
CID 175264869
9-amino-2-ethyl-5-(4-methyl-3-pyridinyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde
CID 174598073
9-amino-2-cyclopentyl-5-(2,6-dimethoxy-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one
CID 67486972
9-amino-2-cyclobutyl-5-(2,6-difluoro-4-methoxyphenyl)pyrrolo[3,4-b]quinolin-1-ol
CID 136503764
1,2-difluoro-3-(3-fluoro-5-methoxyphenyl)benzene
CID 134627065
9-amino-2-ethyl-5-(4-fluoro-3-methoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one
CID 25132711
9-amino-5-(2-fluoro-6-methoxyphenyl)-2-methyl-3H-pyrrolo[3,4-b]quinolin-1-one
CID 25129986

Frequently Asked Questions

What is the IUPAC name of 9-amino-2-cyclopentyl-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde?
The IUPAC name of 9-amino-2-cyclopentyl-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde (CID 174598078) is 9-amino-2-cyclopentyl-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde.
What is the SMILES notation for 9-amino-2-cyclopentyl-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde?
The canonical SMILES for 9-amino-2-cyclopentyl-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde is COc1cc(F)cc(-c2cccc3c(N)c4c(nc23)CN(C2CCCC2)C4C=O)c1.
What is the InChIKey of 9-amino-2-cyclopentyl-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde?
The InChIKey is CKIHURUOJYWJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2/c1-30-17-10-14(9-15(25)11-17)18-7-4-8-19-23(26)22-20(27-24(18)19)12-28(21(22)13-29)16-5-2-3-6-16/h4,7-11,13,16,21H,2-3,5-6,12H2,1H3,(H2,26,27).
What are the key properties of 9-amino-2-cyclopentyl-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde?
9-amino-2-cyclopentyl-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde has a molecular weight of 405.47 g/mol, XLogP of 4.63, 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-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde is sourced from PubChem (CID 174598078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).