(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-2-propan-2-ylcyclopropyl)methanone

C25H31NO3 — CID 166221641

IUPAC(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-2-propan-2-ylcyclopropyl)methanone
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)C1CC1(C)C(C)C)CC2
InChIInChI=1S/C25H31NO3/c1-16(2)25(3)15-20(25)24(27)26-12-11-18-13-21(28-4)22(29-5)14-19(18)23(26)17-9-7-6-8-10-17/h6-10,13-14,16,20,23H,11-12,15H2,1-5H3
InChIKeyQDMJPKBOOBDSKQ-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.86
Rot. Bonds5

About (6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-2-propan-2-ylcyclopropyl)methanone

(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-2-propan-2-ylcyclopropyl)methanone (PubChem CID 166221641) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is (6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-2-propan-2-ylcyclopropyl)methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-2-propan-2-ylcyclopropyl)methanone
PubChem CID166221641
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-2-propan-2-ylcyclopropyl)methanone
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)C1CC1(C)C(C)C)CC2
InChIInChI=1S/C25H31NO3/c1-16(2)25(3)15-20(25)24(27)26-12-11-18-13-21(28-4)22(29-5)14-19(18)23(26)17-9-7-6-8-10-17/h6-10,13-14,16,20,23H,11-12,15H2,1-5H3
InChIKeyQDMJPKBOOBDSKQ-UHFFFAOYSA-N
XLogP4.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
CID 24685631
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92760085
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-methylsulfonylmethanone
CID 7045475
(2S)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid
CID 8016370
cis-(1R,2S)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
CID 11876939
[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 92773311
(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 55508237
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylsulfanylpropan-1-one
CID 112793788
(3S)-1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one
CID 92761406
(3,5-dichlorophenyl)-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92772007
(4-chlorophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46095698

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-2-propan-2-ylcyclopropyl)methanone?
The IUPAC name of (6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-2-propan-2-ylcyclopropyl)methanone (CID 166221641) is (6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-2-propan-2-ylcyclopropyl)methanone.
What is the SMILES notation for (6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-2-propan-2-ylcyclopropyl)methanone?
The canonical SMILES for (6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-2-propan-2-ylcyclopropyl)methanone is COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)C1CC1(C)C(C)C)CC2.
What is the InChIKey of (6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-2-propan-2-ylcyclopropyl)methanone?
The InChIKey is QDMJPKBOOBDSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-16(2)25(3)15-20(25)24(27)26-12-11-18-13-21(28-4)22(29-5)14-19(18)23(26)17-9-7-6-8-10-17/h6-10,13-14,16,20,23H,11-12,15H2,1-5H3.
What are the key properties of (6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-2-propan-2-ylcyclopropyl)methanone?
(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-2-propan-2-ylcyclopropyl)methanone has a molecular weight of 393.53 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-2-propan-2-ylcyclopropyl)methanone is sourced from PubChem (CID 166221641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).