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

C20H19ClN4O2 — CID 135349729

IUPAC4-[8-chloro-3-(propylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid
SMILESCCCNc1cc2cc(-c3cncc4c3CCN4C(=O)O)cc(Cl)c2cn1
InChIInChI=1S/C20H19ClN4O2/c1-2-4-23-19-8-13-6-12(7-17(21)16(13)10-24-19)15-9-22-11-18-14(15)3-5-25(18)20(26)27/h6-11H,2-5H2,1H3,(H,23,24)(H,26,27)
InChIKeyKXCQCYNHLAFKHP-UHFFFAOYSA-N
MW382.85 g/mol
LogP4.81
Rot. Bonds4

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

4-[8-chloro-3-(propylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid (PubChem CID 135349729) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is 4-[8-chloro-3-(propylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-chloro-3-(propylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid
PubChem CID135349729
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Name4-[8-chloro-3-(propylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid
SMILESCCCNc1cc2cc(-c3cncc4c3CCN4C(=O)O)cc(Cl)c2cn1
InChIInChI=1S/C20H19ClN4O2/c1-2-4-23-19-8-13-6-12(7-17(21)16(13)10-24-19)15-9-22-11-18-14(15)3-5-25(18)20(26)27/h6-11H,2-5H2,1H3,(H,23,24)(H,26,27)
InChIKeyKXCQCYNHLAFKHP-UHFFFAOYSA-N
XLogP4.81
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid
CID 135342777
tert-butyl 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate
CID 135342514
[5-chloro-2-(propylamino)-4-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 114921944
[5-chloro-2-(propylamino)-4-pyridinyl]-(2,3-dimethylpiperidin-1-yl)methanone
CID 114922446
[5-chloro-2-(propylamino)-4-pyridinyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 114923464
[5-chloro-2-(propylamino)-4-pyridinyl]-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 114923995
6-chloro-N-propylpyrazin-2-amine
CID 26370207
[6-(propylamino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 60722911
azepan-1-yl-[6-(propylamino)-3-pyridinyl]methanone
CID 62172577
[5-chloro-2-(propylamino)-4-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone
CID 114922944
N-[8-chloro-6-(6-methoxy-2-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135342431
6-(3,3-dimethylpiperidin-1-yl)-N-propylpyrazin-2-amine
CID 80835299

Frequently Asked Questions

What is the IUPAC name of 4-[8-chloro-3-(propylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid?
The IUPAC name of 4-[8-chloro-3-(propylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid (CID 135349729) is 4-[8-chloro-3-(propylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[8-chloro-3-(propylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid?
The canonical SMILES for 4-[8-chloro-3-(propylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid is CCCNc1cc2cc(-c3cncc4c3CCN4C(=O)O)cc(Cl)c2cn1.
What is the InChIKey of 4-[8-chloro-3-(propylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid?
The InChIKey is KXCQCYNHLAFKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c1-2-4-23-19-8-13-6-12(7-17(21)16(13)10-24-19)15-9-22-11-18-14(15)3-5-25(18)20(26)27/h6-11H,2-5H2,1H3,(H,23,24)(H,26,27).
What are the key properties of 4-[8-chloro-3-(propylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid?
4-[8-chloro-3-(propylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid has a molecular weight of 382.85 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-chloro-3-(propylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid is sourced from PubChem (CID 135349729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).