[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone

C18H20N2O3 — CID 8016137

IUPAC[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone
SMILESCOc1cc2c(cc1OC)[C@H](C)N(C(=O)c1ccccn1)CC2
InChIInChI=1S/C18H20N2O3/c1-12-14-11-17(23-3)16(22-2)10-13(14)7-9-20(12)18(21)15-6-4-5-8-19-15/h4-6,8,10-12H,7,9H2,1-3H3/t12-/m0/s1
InChIKeyJMCONKAHZWLEDW-LBPRGKRZSA-N
MW312.37 g/mol
LogP2.86
Rot. Bonds3

About [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone

[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone (PubChem CID 8016137) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone
PubChem CID8016137
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone
SMILESCOc1cc2c(cc1OC)[C@H](C)N(C(=O)c1ccccn1)CC2
InChIInChI=1S/C18H20N2O3/c1-12-14-11-17(23-3)16(22-2)10-13(14)7-9-20(12)18(21)15-6-4-5-8-19-15/h4-6,8,10-12H,7,9H2,1-3H3/t12-/m0/s1
InChIKeyJMCONKAHZWLEDW-LBPRGKRZSA-N
XLogP2.86
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 110713100
3-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazine-2-carboxylic acid
CID 7189584
3-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazine-2-carboxylic acid
CID 7189582
(2-bromophenyl)-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 7660284
1-(7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 563942
(1R)-N-benzyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 906733
(E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 7034584
(4-chlorothieno[3,2-c]quinolin-2-yl)-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92665603
benzyl 7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11270028
[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 7646919
(1S)-6,7-dimethoxy-1-methyl-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 14504439
N-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioyl]benzamide
CID 1287775

Frequently Asked Questions

What is the IUPAC name of [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone (CID 8016137) is [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone is COc1cc2c(cc1OC)[C@H](C)N(C(=O)c1ccccn1)CC2.
What is the InChIKey of [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone?
The InChIKey is JMCONKAHZWLEDW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-12-14-11-17(23-3)16(22-2)10-13(14)7-9-20(12)18(21)15-6-4-5-8-19-15/h4-6,8,10-12H,7,9H2,1-3H3/t12-/m0/s1.
What are the key properties of [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone?
[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone has a molecular weight of 312.37 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 8016137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).