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

C23H21ClN4O3 — CID 169423274

IUPAC6-chloro-2-[2-(ethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C23H21ClN4O3/c1-2-26-21(29)13-28-12-19(18-9-15(24)7-8-17(18)23(28)31)22(30)27-20-11-25-10-14-5-3-4-6-16(14)20/h3-11,19H,2,12-13H2,1H3,(H,26,29)(H,27,30)
InChIKeyMUXONZACDSYBDO-UHFFFAOYSA-N
MW436.90 g/mol
LogP3.20
Rot. Bonds5

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

6-chloro-2-[2-(ethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 169423274) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 6-chloro-2-[2-(ethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-2-[2-(ethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID169423274
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name6-chloro-2-[2-(ethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C23H21ClN4O3/c1-2-26-21(29)13-28-12-19(18-9-15(24)7-8-17(18)23(28)31)22(30)27-20-11-25-10-14-5-3-4-6-16(14)20/h3-11,19H,2,12-13H2,1H3,(H,26,29)(H,27,30)
InChIKeyMUXONZACDSYBDO-UHFFFAOYSA-N
XLogP3.20
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-(ethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-2-[2-(ethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 169423274) is 6-chloro-2-[2-(ethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-2-[2-(ethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-2-[2-(ethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CCNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O.
What is the InChIKey of 6-chloro-2-[2-(ethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is MUXONZACDSYBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-2-26-21(29)13-28-12-19(18-9-15(24)7-8-17(18)23(28)31)22(30)27-20-11-25-10-14-5-3-4-6-16(14)20/h3-11,19H,2,12-13H2,1H3,(H,26,29)(H,27,30).
What are the key properties of 6-chloro-2-[2-(ethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
6-chloro-2-[2-(ethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 436.90 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-(ethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 169423274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).