(1S)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbonitrile

C19H18N2O3 — CID 736117

IUPAC(1S)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbonitrile
SMILESCOc1cc2c(cc1OC)[C@@H](C#N)N(C(=O)c1ccccc1)CC2
InChIInChI=1S/C19H18N2O3/c1-23-17-10-14-8-9-21(19(22)13-6-4-3-5-7-13)16(12-20)15(14)11-18(17)24-2/h3-7,10-11,16H,8-9H2,1-2H3/t16-/m1/s1
InChIKeyZSUZEIPCMWBNCP-MRXNPFEDSA-N
MW322.36 g/mol
LogP2.97
Rot. Bonds3

About (1S)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbonitrile

(1S)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbonitrile (PubChem CID 736117) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (1S)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name(1S)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbonitrile
PubChem CID736117
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(1S)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbonitrile
SMILESCOc1cc2c(cc1OC)[C@@H](C#N)N(C(=O)c1ccccc1)CC2
InChIInChI=1S/C19H18N2O3/c1-23-17-10-14-8-9-21(19(22)13-6-4-3-5-7-13)16(12-20)15(14)11-18(17)24-2/h3-7,10-11,16H,8-9H2,1-2H3/t16-/m1/s1
InChIKeyZSUZEIPCMWBNCP-MRXNPFEDSA-N
XLogP2.97
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
CID 102150725
[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 92770735
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methoxyphenyl)methanone
CID 992902
(4-chlorophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46095698
[(1R)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methoxyphenyl)methanone
CID 92760405
(3,5-dichlorophenyl)-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92772007
(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)phenyl]methanone
CID 18189567
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 110713100
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone
CID 1306322
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 46095757
[6,7-dimethoxy-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone
CID 175945040

Frequently Asked Questions

What is the IUPAC name of (1S)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
The IUPAC name of (1S)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbonitrile (CID 736117) is (1S)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbonitrile.
What is the SMILES notation for (1S)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
The canonical SMILES for (1S)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbonitrile is COc1cc2c(cc1OC)[C@@H](C#N)N(C(=O)c1ccccc1)CC2.
What is the InChIKey of (1S)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
The InChIKey is ZSUZEIPCMWBNCP-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-23-17-10-14-8-9-21(19(22)13-6-4-3-5-7-13)16(12-20)15(14)11-18(17)24-2/h3-7,10-11,16H,8-9H2,1-2H3/t16-/m1/s1.
What are the key properties of (1S)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
(1S)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbonitrile has a molecular weight of 322.36 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbonitrile is sourced from PubChem (CID 736117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).