1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one

C27H29NO3 — CID 24685631

IUPAC1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)CC(C)c1ccccc1)CC2
InChIInChI=1S/C27H29NO3/c1-19(20-10-6-4-7-11-20)16-26(29)28-15-14-22-17-24(30-2)25(31-3)18-23(22)27(28)21-12-8-5-9-13-21/h4-13,17-19,27H,14-16H2,1-3H3
InChIKeyOCBYFWVCRFVJDP-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.37
Rot. Bonds6

About 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one

1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one (PubChem CID 24685631) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one.

Molecular Properties

Compound Name1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
PubChem CID24685631
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)CC(C)c1ccccc1)CC2
InChIInChI=1S/C27H29NO3/c1-19(20-10-6-4-7-11-20)16-26(29)28-15-14-22-17-24(30-2)25(31-3)18-23(22)27(28)21-12-8-5-9-13-21/h4-13,17-19,27H,14-16H2,1-3H3
InChIKeyOCBYFWVCRFVJDP-UHFFFAOYSA-N
XLogP5.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92760085
(3S)-1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one
CID 92761406
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylsulfanylpropan-1-one
CID 112793788
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442879
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442883
[3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-1-thiophen-2-ylpropyl]urea
CID 55523420
(2S)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid
CID 8016370
(2S)-2-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4-methylpentanoic acid
CID 8016653
(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-2-propan-2-ylcyclopropyl)methanone
CID 166221641
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,4,6-trimethylphenyl)propan-1-one
CID 71231390
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone
CID 9107426

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one?
The IUPAC name of 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one (CID 24685631) is 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one.
What is the SMILES notation for 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one?
The canonical SMILES for 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one is COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)CC(C)c1ccccc1)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one?
The InChIKey is OCBYFWVCRFVJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-19(20-10-6-4-7-11-20)16-26(29)28-15-14-22-17-24(30-2)25(31-3)18-23(22)27(28)21-12-8-5-9-13-21/h4-13,17-19,27H,14-16H2,1-3H3.
What are the key properties of 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one?
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one has a molecular weight of 415.53 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one is sourced from PubChem (CID 24685631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).