N-cyclopropyl-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide

C25H27N3O3 — CID 24959939

IUPACN-cyclopropyl-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESCOc1cc2nccc(CN3CCc4c(cccc4C(=O)NC4CC4)C3)c2cc1OC
InChIInChI=1S/C25H27N3O3/c1-30-23-12-21-17(8-10-26-22(21)13-24(23)31-2)15-28-11-9-19-16(14-28)4-3-5-20(19)25(29)27-18-6-7-18/h3-5,8,10,12-13,18H,6-7,9,11,14-15H2,1-2H3,(H,27,29)
InChIKeyKTENGWHOUXYSLV-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.70
Rot. Bonds6

About N-cyclopropyl-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide

N-cyclopropyl-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide (PubChem CID 24959939) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-cyclopropyl-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
PubChem CID24959939
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC NameN-cyclopropyl-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESCOc1cc2nccc(CN3CCc4c(cccc4C(=O)NC4CC4)C3)c2cc1OC
InChIInChI=1S/C25H27N3O3/c1-30-23-12-21-17(8-10-26-22(21)13-24(23)31-2)15-28-11-9-19-16(14-28)4-3-5-20(19)25(29)27-18-6-7-18/h3-5,8,10,12-13,18H,6-7,9,11,14-15H2,1-2H3,(H,27,29)
InChIKeyKTENGWHOUXYSLV-UHFFFAOYSA-N
XLogP3.70
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The IUPAC name of N-cyclopropyl-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide (CID 24959939) is N-cyclopropyl-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide.
What is the SMILES notation for N-cyclopropyl-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The canonical SMILES for N-cyclopropyl-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide is COc1cc2nccc(CN3CCc4c(cccc4C(=O)NC4CC4)C3)c2cc1OC.
What is the InChIKey of N-cyclopropyl-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The InChIKey is KTENGWHOUXYSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-30-23-12-21-17(8-10-26-22(21)13-24(23)31-2)15-28-11-9-19-16(14-28)4-3-5-20(19)25(29)27-18-6-7-18/h3-5,8,10,12-13,18H,6-7,9,11,14-15H2,1-2H3,(H,27,29).
What are the key properties of N-cyclopropyl-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
N-cyclopropyl-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(6,7-dimethoxyquinolin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide is sourced from PubChem (CID 24959939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).