6,7-dimethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C18H22N4O3 — CID 60543739

IUPAC6,7-dimethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)NCc1ccnc(C)n1)CC2
InChIInChI=1S/C18H22N4O3/c1-12-19-6-4-15(21-12)10-20-18(23)22-7-5-13-8-16(24-2)17(25-3)9-14(13)11-22/h4,6,8-9H,5,7,10-11H2,1-3H3,(H,20,23)
InChIKeyKKXSMBUJBZZZSL-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.07
Rot. Bonds4

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

6,7-dimethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 60543739) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 6,7-dimethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name6,7-dimethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID60543739
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name6,7-dimethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)NCc1ccnc(C)n1)CC2
InChIInChI=1S/C18H22N4O3/c1-12-19-6-4-15(21-12)10-20-18(23)22-7-5-13-8-16(24-2)17(25-3)9-14(13)11-22/h4,6,8-9H,5,7,10-11H2,1-3H3,(H,20,23)
InChIKeyKKXSMBUJBZZZSL-UHFFFAOYSA-N
XLogP2.07
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6,7-dimethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

N-[(2-methylpyrimidin-4-yl)methyl]-5-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 99830277
6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 35689824
6,7-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60580851
N-(ethoxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 10756207
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]acetate
CID 167882627
N-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 43328770
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethanone
CID 110679655
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
6,7-dimethoxy-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 27869928
3-methyl-1-[(2-methylpyrimidin-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 63136472
methyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370976

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 6,7-dimethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 60543739) is 6,7-dimethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 6,7-dimethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 6,7-dimethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)CN(C(=O)NCc1ccnc(C)n1)CC2.
What is the InChIKey of 6,7-dimethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is KKXSMBUJBZZZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12-19-6-4-15(21-12)10-20-18(23)22-7-5-13-8-16(24-2)17(25-3)9-14(13)11-22/h4,6,8-9H,5,7,10-11H2,1-3H3,(H,20,23).
What are the key properties of 6,7-dimethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
6,7-dimethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 60543739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).