6-chloro-2-[2-(dimethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide

C23H23ClN4O2 — CID 156906308

IUPAC6-chloro-2-[2-(dimethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESCN(C)C(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1
InChIInChI=1S/C23H23ClN4O2/c1-27(2)22(29)14-28-12-16-7-8-17(24)9-19(16)20(13-28)23(30)26-21-11-25-10-15-5-3-4-6-18(15)21/h3-11,20H,12-14H2,1-2H3,(H,26,30)
InChIKeyRWZLDLVVBNSPHP-UHFFFAOYSA-N
MW422.92 g/mol
LogP3.51
Rot. Bonds4

About 6-chloro-2-[2-(dimethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide

6-chloro-2-[2-(dimethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide (PubChem CID 156906308) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 6-chloro-2-[2-(dimethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-2-[2-(dimethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
PubChem CID156906308
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name6-chloro-2-[2-(dimethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESCN(C)C(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1
InChIInChI=1S/C23H23ClN4O2/c1-27(2)22(29)14-28-12-16-7-8-17(24)9-19(16)20(13-28)23(30)26-21-11-25-10-15-5-3-4-6-18(15)21/h3-11,20H,12-14H2,1-2H3,(H,26,30)
InChIKeyRWZLDLVVBNSPHP-UHFFFAOYSA-N
XLogP3.51
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-(dimethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-2-[2-(dimethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide (CID 156906308) is 6-chloro-2-[2-(dimethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-2-[2-(dimethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-2-[2-(dimethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide is CN(C)C(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1.
What is the InChIKey of 6-chloro-2-[2-(dimethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The InChIKey is RWZLDLVVBNSPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-27(2)22(29)14-28-12-16-7-8-17(24)9-19(16)20(13-28)23(30)26-21-11-25-10-15-5-3-4-6-18(15)21/h3-11,20H,12-14H2,1-2H3,(H,26,30).
What are the key properties of 6-chloro-2-[2-(dimethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
6-chloro-2-[2-(dimethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide has a molecular weight of 422.92 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-(dimethylamino)-2-oxoethyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 156906308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).