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

C23H37NO3 — CID 92756844

IUPAC(3R)-1-[(1S)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one
SMILESCOc1cc2c(cc1OC)[C@H](C(C)C)N(C(=O)C[C@H](C)CC(C)(C)C)CC2
InChIInChI=1S/C23H37NO3/c1-15(2)22-18-13-20(27-8)19(26-7)12-17(18)9-10-24(22)21(25)11-16(3)14-23(4,5)6/h12-13,15-16,22H,9-11,14H2,1-8H3/t16-,22-/m0/s1
InChIKeyDVVGBGRSIPPODW-AOMKIAJQSA-N
MW375.55 g/mol
LogP5.25
Rot. Bonds6

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

(3R)-1-[(1S)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one (PubChem CID 92756844) has the molecular formula C23H37NO3 and a molecular weight of 375.55 g/mol. Its IUPAC name is (3R)-1-[(1S)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name(3R)-1-[(1S)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one
PubChem CID92756844
Molecular FormulaC23H37NO3
Molecular Weight375.55 g/mol
Exact Mass375.28
IUPAC Name(3R)-1-[(1S)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one
SMILESCOc1cc2c(cc1OC)[C@H](C(C)C)N(C(=O)C[C@H](C)CC(C)(C)C)CC2
InChIInChI=1S/C23H37NO3/c1-15(2)22-18-13-20(27-8)19(26-7)12-17(18)9-10-24(22)21(25)11-16(3)14-23(4,5)6/h12-13,15-16,22H,9-11,14H2,1-8H3/t16-,22-/m0/s1
InChIKeyDVVGBGRSIPPODW-AOMKIAJQSA-N
XLogP5.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.55
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

3-amino-1-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 143572515
(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-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one
CID 92762353
1-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylbutan-1-one
CID 46095774
(2S)-1-[2-amino-4-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 11270312
6,7-dimethoxy-N-(2-methoxyethyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110307986
1-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanone
CID 110628321
6,7-dimethoxy-N-phenyl-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110289330
(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluorophenyl)methanone
CID 110289323
3,5,5-trimethyl-1-(1-propan-2-yl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)hexan-1-one
CID 161142847
[(1R)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methoxyphenyl)methanone
CID 92760405
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
CID 24685631

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1S)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one?
The IUPAC name of (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) is (3R)-1-[(1S)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for (3R)-1-[(1S)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one?
The canonical SMILES for (3R)-1-[(1S)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one is COc1cc2c(cc1OC)[C@H](C(C)C)N(C(=O)C[C@H](C)CC(C)(C)C)CC2.
What is the InChIKey of (3R)-1-[(1S)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one?
The InChIKey is DVVGBGRSIPPODW-AOMKIAJQSA-N. The full InChI is InChI=1S/C23H37NO3/c1-15(2)22-18-13-20(27-8)19(26-7)12-17(18)9-10-24(22)21(25)11-16(3)14-23(4,5)6/h12-13,15-16,22H,9-11,14H2,1-8H3/t16-,22-/m0/s1.
What are the key properties of (3R)-1-[(1S)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one?
(3R)-1-[(1S)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one has a molecular weight of 375.55 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1S)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 92756844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).