N-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C24H31N3O5 — CID 5127338

IUPACN-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)NCCN(C)C)c3cc(OC)c(OC)cc3C(=O)N2C)cc1
InChIInChI=1S/C24H31N3O5/c1-26(2)12-11-25-23(28)21-17-13-19(31-5)20(32-6)14-18(17)24(29)27(3)22(21)15-7-9-16(30-4)10-8-15/h7-10,13-14,21-22H,11-12H2,1-6H3,(H,25,28)
InChIKeyUDILKZHUZUJOTO-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.30
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 5127338) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID5127338
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC NameN-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)NCCN(C)C)c3cc(OC)c(OC)cc3C(=O)N2C)cc1
InChIInChI=1S/C24H31N3O5/c1-26(2)12-11-25-23(28)21-17-13-19(31-5)20(32-6)14-18(17)24(29)27(3)22(21)15-7-9-16(30-4)10-8-15/h7-10,13-14,21-22H,11-12H2,1-6H3,(H,25,28)
InChIKeyUDILKZHUZUJOTO-UHFFFAOYSA-N
XLogP2.30
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 5127338) is N-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(C2C(C(=O)NCCN(C)C)c3cc(OC)c(OC)cc3C(=O)N2C)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is UDILKZHUZUJOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-26(2)12-11-25-23(28)21-17-13-19(31-5)20(32-6)14-18(17)24(29)27(3)22(21)15-7-9-16(30-4)10-8-15/h7-10,13-14,21-22H,11-12H2,1-6H3,(H,25,28).
What are the key properties of N-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 5127338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).