N-[2-(dimethylamino)ethyl]-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide

C20H29N3O4 — CID 5322764

IUPACN-[2-(dimethylamino)ethyl]-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
SMILESCOc1cc2c(C(=O)NCCN(C)C)cn(CC(C)C)c(=O)c2cc1OC
InChIInChI=1S/C20H29N3O4/c1-13(2)11-23-12-16(19(24)21-7-8-22(3)4)14-9-17(26-5)18(27-6)10-15(14)20(23)25/h9-10,12-13H,7-8,11H2,1-6H3,(H,21,24)
InChIKeyAXOAKXXXTRSALH-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.97
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide

N-[2-(dimethylamino)ethyl]-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 5322764) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID5322764
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC NameN-[2-(dimethylamino)ethyl]-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
SMILESCOc1cc2c(C(=O)NCCN(C)C)cn(CC(C)C)c(=O)c2cc1OC
InChIInChI=1S/C20H29N3O4/c1-13(2)11-23-12-16(19(24)21-7-8-22(3)4)14-9-17(26-5)18(27-6)10-15(14)20(23)25/h9-10,12-13H,7-8,11H2,1-6H3,(H,21,24)
InChIKeyAXOAKXXXTRSALH-UHFFFAOYSA-N
XLogP1.97
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.97
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-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide (CID 5322764) is N-[2-(dimethylamino)ethyl]-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide is COc1cc2c(C(=O)NCCN(C)C)cn(CC(C)C)c(=O)c2cc1OC.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is AXOAKXXXTRSALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-13(2)11-23-12-16(19(24)21-7-8-22(3)4)14-9-17(26-5)18(27-6)10-15(14)20(23)25/h9-10,12-13H,7-8,11H2,1-6H3,(H,21,24).
What are the key properties of N-[2-(dimethylamino)ethyl]-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide?
N-[2-(dimethylamino)ethyl]-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 375.47 g/mol, XLogP of 1.97, 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-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 5322764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).