6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide

C24H23ClN4O3 — CID 169423233

IUPAC6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C24H23ClN4O3/c1-2-9-27-22(30)14-29-13-20(19-10-16(25)7-8-18(19)24(29)32)23(31)28-21-12-26-11-15-5-3-4-6-17(15)21/h3-8,10-12,20H,2,9,13-14H2,1H3,(H,27,30)(H,28,31)
InChIKeyBZTLIOIAXAAIEB-UHFFFAOYSA-N
MW450.93 g/mol
LogP3.59
Rot. Bonds6

About 6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide

6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 169423233) has the molecular formula C24H23ClN4O3 and a molecular weight of 450.93 g/mol. Its IUPAC name is 6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID169423233
Molecular FormulaC24H23ClN4O3
Molecular Weight450.93 g/mol
Exact Mass450.15
IUPAC Name6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C24H23ClN4O3/c1-2-9-27-22(30)14-29-13-20(19-10-16(25)7-8-18(19)24(29)32)23(31)28-21-12-26-11-15-5-3-4-6-17(15)21/h3-8,10-12,20H,2,9,13-14H2,1H3,(H,27,30)(H,28,31)
InChIKeyBZTLIOIAXAAIEB-UHFFFAOYSA-N
XLogP3.59
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 169423233) is 6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide is CCCNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O.
What is the InChIKey of 6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is BZTLIOIAXAAIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3/c1-2-9-27-22(30)14-29-13-20(19-10-16(25)7-8-18(19)24(29)32)23(31)28-21-12-26-11-15-5-3-4-6-17(15)21/h3-8,10-12,20H,2,9,13-14H2,1H3,(H,27,30)(H,28,31).
What are the key properties of 6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide?
6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 450.93 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-isoquinolin-4-yl-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 169423233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).