2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C16H16Cl2N4O2 — CID 42944005

IUPAC2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)C1Cc2ccccc2CN1Cn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C16H16Cl2N4O2/c1-19-15(23)13-6-10-4-2-3-5-11(10)8-21(13)9-22-16(24)14(18)12(17)7-20-22/h2-5,7,13H,6,8-9H2,1H3,(H,19,23)
InChIKeyIRUWQAVVWGYXDM-UHFFFAOYSA-N
MW367.24 g/mol
LogP1.68
Rot. Bonds3

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

2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 42944005) has the molecular formula C16H16Cl2N4O2 and a molecular weight of 367.24 g/mol. Its IUPAC name is 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID42944005
Molecular FormulaC16H16Cl2N4O2
Molecular Weight367.24 g/mol
Exact Mass366.07
IUPAC Name2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)C1Cc2ccccc2CN1Cn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C16H16Cl2N4O2/c1-19-15(23)13-6-10-4-2-3-5-11(10)8-21(13)9-22-16(24)14(18)12(17)7-20-22/h2-5,7,13H,6,8-9H2,1H3,(H,19,23)
InChIKeyIRUWQAVVWGYXDM-UHFFFAOYSA-N
XLogP1.68
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 42944005) is 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNC(=O)C1Cc2ccccc2CN1Cn1ncc(Cl)c(Cl)c1=O.
What is the InChIKey of 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is IRUWQAVVWGYXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O2/c1-19-15(23)13-6-10-4-2-3-5-11(10)8-21(13)9-22-16(24)14(18)12(17)7-20-22/h2-5,7,13H,6,8-9H2,1H3,(H,19,23).
What are the key properties of 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 367.24 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 42944005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).