cyclobutyl-[(1R)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C20H25N3O3 — CID 95803383

IUPACcyclobutyl-[(1R)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1cc2c(cc1OC)[C@H](c1ccnn1C)N(C(=O)C1CCC1)CC2
InChIInChI=1S/C20H25N3O3/c1-22-16(7-9-21-22)19-15-12-18(26-3)17(25-2)11-14(15)8-10-23(19)20(24)13-5-4-6-13/h7,9,11-13,19H,4-6,8,10H2,1-3H3/t19-/m1/s1
InChIKeyCXMMAEAIDDYXDR-LJQANCHMSA-N
MW355.44 g/mol
LogP2.71
Rot. Bonds4

About cyclobutyl-[(1R)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

cyclobutyl-[(1R)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 95803383) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is cyclobutyl-[(1R)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[(1R)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID95803383
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Namecyclobutyl-[(1R)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1cc2c(cc1OC)[C@H](c1ccnn1C)N(C(=O)C1CCC1)CC2
InChIInChI=1S/C20H25N3O3/c1-22-16(7-9-21-22)19-15-12-18(26-3)17(25-2)11-14(15)8-10-23(19)20(24)13-5-4-6-13/h7,9,11-13,19H,4-6,8,10H2,1-3H3/t19-/m1/s1
InChIKeyCXMMAEAIDDYXDR-LJQANCHMSA-N
XLogP2.71
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropyl-[6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 110223198
[(1S)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
CID 95803394
(3-aminocyclohexyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 119684254
3-[(1R)-2-(cyclobutanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6-methyl-1H-quinolin-2-one
CID 51687023
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-4-ylmethanone
CID 119268461
2-[2-(cyclooctanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538376
(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 55508237
1-(6,7-dimethoxy-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 46967402
3-[(1R)-2-(cyclohexanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-methyl-1H-quinolin-2-one
CID 51687019
1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propan-1-one
CID 55875589
cis-(1R,2S)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
CID 11876939
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[(1R)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of cyclobutyl-[(1R)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 95803383) is cyclobutyl-[(1R)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for cyclobutyl-[(1R)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for cyclobutyl-[(1R)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1cc2c(cc1OC)[C@H](c1ccnn1C)N(C(=O)C1CCC1)CC2.
What is the InChIKey of cyclobutyl-[(1R)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is CXMMAEAIDDYXDR-LJQANCHMSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-22-16(7-9-21-22)19-15-12-18(26-3)17(25-2)11-14(15)8-10-23(19)20(24)13-5-4-6-13/h7,9,11-13,19H,4-6,8,10H2,1-3H3/t19-/m1/s1.
What are the key properties of cyclobutyl-[(1R)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
cyclobutyl-[(1R)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 355.44 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[(1R)-6,7-dimethoxy-1-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 95803383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).