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

C27H26N4O3 — CID 24960306

IUPAC2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESCOc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4ccccn4)C3)c2cc1OC
InChIInChI=1S/C27H26N4O3/c1-33-24-14-22-19(9-12-28-23(22)15-25(24)34-2)17-31-13-10-20-18(16-31)6-5-7-21(20)27(32)30-26-8-3-4-11-29-26/h3-9,11-12,14-15H,10,13,16-17H2,1-2H3,(H,29,30,32)
InChIKeyWXRUUNZIRMNYJE-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.46
Rot. Bonds6

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

2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxamide (PubChem CID 24960306) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxamide.

Molecular Properties

Compound Name2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxamide
PubChem CID24960306
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESCOc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4ccccn4)C3)c2cc1OC
InChIInChI=1S/C27H26N4O3/c1-33-24-14-22-19(9-12-28-23(22)15-25(24)34-2)17-31-13-10-20-18(16-31)6-5-7-21(20)27(32)30-26-8-3-4-11-29-26/h3-9,11-12,14-15H,10,13,16-17H2,1-2H3,(H,29,30,32)
InChIKeyWXRUUNZIRMNYJE-UHFFFAOYSA-N
XLogP4.46
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The IUPAC name of 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxamide (CID 24960306) is 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxamide.
What is the SMILES notation for 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The canonical SMILES for 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxamide is COc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4ccccn4)C3)c2cc1OC.
What is the InChIKey of 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The InChIKey is WXRUUNZIRMNYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-33-24-14-22-19(9-12-28-23(22)15-25(24)34-2)17-31-13-10-20-18(16-31)6-5-7-21(20)27(32)30-26-8-3-4-11-29-26/h3-9,11-12,14-15H,10,13,16-17H2,1-2H3,(H,29,30,32).
What are the key properties of 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxamide?
2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxamide is sourced from PubChem (CID 24960306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).