6,7-dimethoxy-1-methyl-2-[(2S)-2-methylbutanoyl]-3,4-dihydroisoquinoline-1-carbonitrile

C18H24N2O3 — CID 16744865

IUPAC6,7-dimethoxy-1-methyl-2-[(2S)-2-methylbutanoyl]-3,4-dihydroisoquinoline-1-carbonitrile
SMILESCC[C@H](C)C(=O)N1CCc2cc(OC)c(OC)cc2C1(C)C#N
InChIInChI=1S/C18H24N2O3/c1-6-12(2)17(21)20-8-7-13-9-15(22-4)16(23-5)10-14(13)18(20,3)11-19/h9-10,12H,6-8H2,1-5H3/t12-,18?/m0/s1
InChIKeySMEIXBBAMATJBB-RSXQAXDFSA-N
MW316.40 g/mol
LogP2.87
Rot. Bonds4

About 6,7-dimethoxy-1-methyl-2-[(2S)-2-methylbutanoyl]-3,4-dihydroisoquinoline-1-carbonitrile

6,7-dimethoxy-1-methyl-2-[(2S)-2-methylbutanoyl]-3,4-dihydroisoquinoline-1-carbonitrile (PubChem CID 16744865) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 6,7-dimethoxy-1-methyl-2-[(2S)-2-methylbutanoyl]-3,4-dihydroisoquinoline-1-carbonitrile.

Molecular Properties

Compound Name6,7-dimethoxy-1-methyl-2-[(2S)-2-methylbutanoyl]-3,4-dihydroisoquinoline-1-carbonitrile
PubChem CID16744865
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name6,7-dimethoxy-1-methyl-2-[(2S)-2-methylbutanoyl]-3,4-dihydroisoquinoline-1-carbonitrile
SMILESCC[C@H](C)C(=O)N1CCc2cc(OC)c(OC)cc2C1(C)C#N
InChIInChI=1S/C18H24N2O3/c1-6-12(2)17(21)20-8-7-13-9-15(22-4)16(23-5)10-14(13)18(20,3)11-19/h9-10,12H,6-8H2,1-5H3/t12-,18?/m0/s1
InChIKeySMEIXBBAMATJBB-RSXQAXDFSA-N
XLogP2.87
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-6,7-dimethoxy-1-methyl-2-[(1R)-1-phenylethyl]-3,4-dihydroisoquinoline-1-carbonitrile
CID 46915009
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R)-1-cyano-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinoline-2-carboxylate
CID 139090959
2-benzoyl-1-benzyl-6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonitrile
CID 2752383
2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108993364
2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 43649394
10b-butyl-8,9-dimethoxy-1,1,2-trimethyl-5,6-dihydroimidazo[5,1-a]isoquinolin-3-one
CID 102001951
1-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylbutan-1-one
CID 46095774
2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoic acid
CID 119134924
1-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2-methylpropan-1-one
CID 110635796
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 4890644
(1S)-1-[(1S)-2-carbonochloridoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
CID 101224182
8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 15834177

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-methyl-2-[(2S)-2-methylbutanoyl]-3,4-dihydroisoquinoline-1-carbonitrile?
The IUPAC name of 6,7-dimethoxy-1-methyl-2-[(2S)-2-methylbutanoyl]-3,4-dihydroisoquinoline-1-carbonitrile (CID 16744865) is 6,7-dimethoxy-1-methyl-2-[(2S)-2-methylbutanoyl]-3,4-dihydroisoquinoline-1-carbonitrile.
What is the SMILES notation for 6,7-dimethoxy-1-methyl-2-[(2S)-2-methylbutanoyl]-3,4-dihydroisoquinoline-1-carbonitrile?
The canonical SMILES for 6,7-dimethoxy-1-methyl-2-[(2S)-2-methylbutanoyl]-3,4-dihydroisoquinoline-1-carbonitrile is CC[C@H](C)C(=O)N1CCc2cc(OC)c(OC)cc2C1(C)C#N.
What is the InChIKey of 6,7-dimethoxy-1-methyl-2-[(2S)-2-methylbutanoyl]-3,4-dihydroisoquinoline-1-carbonitrile?
The InChIKey is SMEIXBBAMATJBB-RSXQAXDFSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-6-12(2)17(21)20-8-7-13-9-15(22-4)16(23-5)10-14(13)18(20,3)11-19/h9-10,12H,6-8H2,1-5H3/t12-,18?/m0/s1.
What are the key properties of 6,7-dimethoxy-1-methyl-2-[(2S)-2-methylbutanoyl]-3,4-dihydroisoquinoline-1-carbonitrile?
6,7-dimethoxy-1-methyl-2-[(2S)-2-methylbutanoyl]-3,4-dihydroisoquinoline-1-carbonitrile has a molecular weight of 316.40 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-methyl-2-[(2S)-2-methylbutanoyl]-3,4-dihydroisoquinoline-1-carbonitrile is sourced from PubChem (CID 16744865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).