4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid

C21H17ClN4O3 — CID 135342777

IUPAC4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid
SMILESO=C(Nc1cc2cc(-c3cncc4c3CCN4C(=O)O)cc(Cl)c2cn1)C1CC1
InChIInChI=1S/C21H17ClN4O3/c22-17-6-12(15-8-23-10-18-14(15)3-4-26(18)21(28)29)5-13-7-19(24-9-16(13)17)25-20(27)11-1-2-11/h5-11H,1-4H2,(H,28,29)(H,24,25,27)
InChIKeyZGWVHIAHYFKPEH-UHFFFAOYSA-N
MW408.85 g/mol
LogP4.34
Rot. Bonds3

About 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid

4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid (PubChem CID 135342777) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid
PubChem CID135342777
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC Name4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid
SMILESO=C(Nc1cc2cc(-c3cncc4c3CCN4C(=O)O)cc(Cl)c2cn1)C1CC1
InChIInChI=1S/C21H17ClN4O3/c22-17-6-12(15-8-23-10-18-14(15)3-4-26(18)21(28)29)5-13-7-19(24-9-16(13)17)25-20(27)11-1-2-11/h5-11H,1-4H2,(H,28,29)(H,24,25,27)
InChIKeyZGWVHIAHYFKPEH-UHFFFAOYSA-N
XLogP4.34
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate
CID 135342514
4-[8-chloro-3-(propylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid
CID 135349729
4-[3-(cyclopropanecarbonylamino)-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid
CID 135342974
N-[8-amino-6-(2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 135342445
N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide
CID 175946191
cis-(1S,2S)-N-[8-chloro-6-(3-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 140921567
cis-(1S,2S)-N-[8-chloro-6-[5-methyl-1-[(2R)-oxan-2-yl]pyrazol-4-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 175848708
N-[8-chloro-7-methyl-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 163747523
N-[8-chloro-6-(6-methoxy-2-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135342431
cis-(1S,2S)-N-[8-chloro-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135342651
N-[8-chloro-7-cyano-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 135343600
N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide
CID 135343434

Frequently Asked Questions

What is the IUPAC name of 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid?
The IUPAC name of 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid (CID 135342777) is 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid?
The canonical SMILES for 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid is O=C(Nc1cc2cc(-c3cncc4c3CCN4C(=O)O)cc(Cl)c2cn1)C1CC1.
What is the InChIKey of 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid?
The InChIKey is ZGWVHIAHYFKPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c22-17-6-12(15-8-23-10-18-14(15)3-4-26(18)21(28)29)5-13-7-19(24-9-16(13)17)25-20(27)11-1-2-11/h5-11H,1-4H2,(H,28,29)(H,24,25,27).
What are the key properties of 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid?
4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid has a molecular weight of 408.85 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid is sourced from PubChem (CID 135342777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).