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

C21H24N2O2 — CID 46915009

IUPAC(1R)-6,7-dimethoxy-1-methyl-2-[(1R)-1-phenylethyl]-3,4-dihydroisoquinoline-1-carbonitrile
SMILESCOc1cc2c(cc1OC)[C@](C)(C#N)N([C@H](C)c1ccccc1)CC2
InChIInChI=1S/C21H24N2O2/c1-15(16-8-6-5-7-9-16)23-11-10-17-12-19(24-3)20(25-4)13-18(17)21(23,2)14-22/h5-9,12-13,15H,10-11H2,1-4H3/t15-,21+/m1/s1
InChIKeyYCJPVNHNFUEDGU-VFNWGFHPSA-N
MW336.44 g/mol
LogP4.06
Rot. Bonds4

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

(1R)-6,7-dimethoxy-1-methyl-2-[(1R)-1-phenylethyl]-3,4-dihydroisoquinoline-1-carbonitrile (PubChem CID 46915009) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (1R)-6,7-dimethoxy-1-methyl-2-[(1R)-1-phenylethyl]-3,4-dihydroisoquinoline-1-carbonitrile.

Molecular Properties

Compound Name(1R)-6,7-dimethoxy-1-methyl-2-[(1R)-1-phenylethyl]-3,4-dihydroisoquinoline-1-carbonitrile
PubChem CID46915009
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name(1R)-6,7-dimethoxy-1-methyl-2-[(1R)-1-phenylethyl]-3,4-dihydroisoquinoline-1-carbonitrile
SMILESCOc1cc2c(cc1OC)[C@](C)(C#N)N([C@H](C)c1ccccc1)CC2
InChIInChI=1S/C21H24N2O2/c1-15(16-8-6-5-7-9-16)23-11-10-17-12-19(24-3)20(25-4)13-18(17)21(23,2)14-22/h5-9,12-13,15H,10-11H2,1-4H3/t15-,21+/m1/s1
InChIKeyYCJPVNHNFUEDGU-VFNWGFHPSA-N
XLogP4.06
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-dimethoxy-1-methyl-2-[(2S)-2-methylbutanoyl]-3,4-dihydroisoquinoline-1-carbonitrile
CID 16744865
2-methyl-1-(1-phenylethyl)pyrrolidine-2-carbonitrile
CID 78011341
4,5,16,17-tetramethoxy-12,24-diphenyl-10,12,22,24-tetrazahexacyclo[11.11.0.01,10.02,7.013,22.014,19]tetracosa-2,4,6,14,16,18-hexaene-11,23-dione
CID 101079633
3-fluoro-8,9-dimethoxy-10b-phenyl-5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile
CID 72777048
2-benzoyl-1-benzyl-6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonitrile
CID 2752383
(1S,10bS)-8,9-dimethoxy-1,10b-dimethyl-1-pyridin-3-yl-5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one
CID 7327784
(1R)-1-[(1R)-6,7-dimethoxy-2-[[(1R)-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 101229279
1-[(1S)-1-phenylethyl]-4-[(1R)-1-phenylethyl]piperazine
CID 3246046
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylpropan-1-ol
CID 11290357
6,7-dimethoxy-1-(2-methoxyphenyl)-3,4-dihydroisochromen-1-ol
CID 86098098
8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 15834177
1,1-dimethyl-2,6-di(propan-2-yl)-3,4-dihydroisoquinoline
CID 155709769

Frequently Asked Questions

What is the IUPAC name of (1R)-6,7-dimethoxy-1-methyl-2-[(1R)-1-phenylethyl]-3,4-dihydroisoquinoline-1-carbonitrile?
The IUPAC name of (1R)-6,7-dimethoxy-1-methyl-2-[(1R)-1-phenylethyl]-3,4-dihydroisoquinoline-1-carbonitrile (CID 46915009) is (1R)-6,7-dimethoxy-1-methyl-2-[(1R)-1-phenylethyl]-3,4-dihydroisoquinoline-1-carbonitrile.
What is the SMILES notation for (1R)-6,7-dimethoxy-1-methyl-2-[(1R)-1-phenylethyl]-3,4-dihydroisoquinoline-1-carbonitrile?
The canonical SMILES for (1R)-6,7-dimethoxy-1-methyl-2-[(1R)-1-phenylethyl]-3,4-dihydroisoquinoline-1-carbonitrile is COc1cc2c(cc1OC)[C@](C)(C#N)N([C@H](C)c1ccccc1)CC2.
What is the InChIKey of (1R)-6,7-dimethoxy-1-methyl-2-[(1R)-1-phenylethyl]-3,4-dihydroisoquinoline-1-carbonitrile?
The InChIKey is YCJPVNHNFUEDGU-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-15(16-8-6-5-7-9-16)23-11-10-17-12-19(24-3)20(25-4)13-18(17)21(23,2)14-22/h5-9,12-13,15H,10-11H2,1-4H3/t15-,21+/m1/s1.
What are the key properties of (1R)-6,7-dimethoxy-1-methyl-2-[(1R)-1-phenylethyl]-3,4-dihydroisoquinoline-1-carbonitrile?
(1R)-6,7-dimethoxy-1-methyl-2-[(1R)-1-phenylethyl]-3,4-dihydroisoquinoline-1-carbonitrile has a molecular weight of 336.44 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6,7-dimethoxy-1-methyl-2-[(1R)-1-phenylethyl]-3,4-dihydroisoquinoline-1-carbonitrile is sourced from PubChem (CID 46915009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).