(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone

C28H38N2O3 — CID 53494514

IUPAC(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone
SMILESCOc1cc2c(cc1OC)C(C(C)C)N(C(=O)C1CCN(CCc3ccccc3)CC1)CC2
InChIInChI=1S/C28H38N2O3/c1-20(2)27-24-19-26(33-4)25(32-3)18-23(24)13-17-30(27)28(31)22-11-15-29(16-12-22)14-10-21-8-6-5-7-9-21/h5-9,18-20,22,27H,10-17H2,1-4H3
InChIKeyJVRLITKOGWIVHC-UHFFFAOYSA-N
MW450.62 g/mol
LogP4.74
Rot. Bonds7

About (6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone

(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone (PubChem CID 53494514) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is (6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone
PubChem CID53494514
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Name(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone
SMILESCOc1cc2c(cc1OC)C(C(C)C)N(C(=O)C1CCN(CCc3ccccc3)CC1)CC2
InChIInChI=1S/C28H38N2O3/c1-20(2)27-24-19-26(33-4)25(32-3)18-23(24)13-17-30(27)28(31)22-11-15-29(16-12-22)14-10-21-8-6-5-7-9-21/h5-9,18-20,22,27H,10-17H2,1-4H3
InChIKeyJVRLITKOGWIVHC-UHFFFAOYSA-N
XLogP4.74
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-dimethoxy-N-phenyl-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110289330
(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone;oxalic acid
CID 53492790
(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluorophenyl)methanone
CID 110289323
2-[4-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-phenylethanone
CID 53494644
1-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylbutan-1-one
CID 46095774
3-amino-1-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 143572515
6,7-dimethoxy-N-(2-methoxyethyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110307986
(1R)-1-[(1R)-6,7-dimethoxy-2-[[(1R)-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 101229279
[(1R)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methoxyphenyl)methanone
CID 92760405
(1S)-6,7-dimethoxy-1-methyl-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 14504439
[(1R)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 92770749
(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 55508237

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone?
The IUPAC name of (6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone (CID 53494514) is (6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone.
What is the SMILES notation for (6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone?
The canonical SMILES for (6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone is COc1cc2c(cc1OC)C(C(C)C)N(C(=O)C1CCN(CCc3ccccc3)CC1)CC2.
What is the InChIKey of (6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone?
The InChIKey is JVRLITKOGWIVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-20(2)27-24-19-26(33-4)25(32-3)18-23(24)13-17-30(27)28(31)22-11-15-29(16-12-22)14-10-21-8-6-5-7-9-21/h5-9,18-20,22,27H,10-17H2,1-4H3.
What are the key properties of (6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone?
(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone has a molecular weight of 450.62 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 53494514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).