(3R)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one

C27H37NO4 — CID 92762353

IUPAC(3R)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one
SMILESCOc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)C[C@H](C)CC(C)(C)C)cc1
InChIInChI=1S/C27H37NO4/c1-18(17-27(2,3)4)14-25(29)28-13-12-20-15-23(31-6)24(32-7)16-22(20)26(28)19-8-10-21(30-5)11-9-19/h8-11,15-16,18,26H,12-14,17H2,1-7H3/t18-,26+/m0/s1
InChIKeyZKCTXOYDONMWNH-HFJWLAOPSA-N
MW439.60 g/mol
LogP5.65
Rot. Bonds7

About (3R)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one

(3R)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one (PubChem CID 92762353) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is (3R)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name(3R)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one
PubChem CID92762353
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Name(3R)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one
SMILESCOc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)C[C@H](C)CC(C)(C)C)cc1
InChIInChI=1S/C27H37NO4/c1-18(17-27(2,3)4)14-25(29)28-13-12-20-15-23(31-6)24(32-7)16-22(20)26(28)19-8-10-21(30-5)11-9-19/h8-11,15-16,18,26H,12-14,17H2,1-7H3/t18-,26+/m0/s1
InChIKeyZKCTXOYDONMWNH-HFJWLAOPSA-N
XLogP5.65
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(3S)-1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one
CID 92761406
(3R)-1-[(1S)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one
CID 92756844
(3S)-1-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3,5,5-trimethylhexan-1-one
CID 7327346
1-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 46095278
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92760085
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
CID 24685631
(2S)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
CID 92762148
2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 4711763
(2R)-2-[[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid
CID 95118360
[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methoxyphenyl)methanone
CID 4750194
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442883
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442879

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one?
The IUPAC name of (3R)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one (CID 92762353) is (3R)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for (3R)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one?
The canonical SMILES for (3R)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one is COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)C[C@H](C)CC(C)(C)C)cc1.
What is the InChIKey of (3R)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one?
The InChIKey is ZKCTXOYDONMWNH-HFJWLAOPSA-N. The full InChI is InChI=1S/C27H37NO4/c1-18(17-27(2,3)4)14-25(29)28-13-12-20-15-23(31-6)24(32-7)16-22(20)26(28)19-8-10-21(30-5)11-9-19/h8-11,15-16,18,26H,12-14,17H2,1-7H3/t18-,26+/m0/s1.
What are the key properties of (3R)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one?
(3R)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one has a molecular weight of 439.60 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 92762353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).