[3-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone

C23H30N2O3S — CID 110223144

IUPAC[3-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCOc1cc2c(cc1OC)C(C)N(C1CCCN(C(=O)c3ccc(C)s3)C1)CC2
InChIInChI=1S/C23H30N2O3S/c1-15-7-8-22(29-15)23(26)24-10-5-6-18(14-24)25-11-9-17-12-20(27-3)21(28-4)13-19(17)16(25)2/h7-8,12-13,16,18H,5-6,9-11,14H2,1-4H3
InChIKeyOUEQPFKBBVIMSJ-UHFFFAOYSA-N
MW414.57 g/mol
LogP4.30
Rot. Bonds4

About [3-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone

[3-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 110223144) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is [3-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[3-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID110223144
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name[3-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCOc1cc2c(cc1OC)C(C)N(C1CCCN(C(=O)c3ccc(C)s3)C1)CC2
InChIInChI=1S/C23H30N2O3S/c1-15-7-8-22(29-15)23(26)24-10-5-6-18(14-24)25-11-9-17-12-20(27-3)21(28-4)13-19(17)16(25)2/h7-8,12-13,16,18H,5-6,9-11,14H2,1-4H3
InChIKeyOUEQPFKBBVIMSJ-UHFFFAOYSA-N
XLogP4.30
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylthiophen-2-yl)methanone
CID 56819339
2-[1-(2H-chromen-3-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110223135
1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 18072986
(5-methylthiophen-2-yl)-piperidin-1-ylmethanone
CID 22375343
[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methylthiophen-2-yl)methanone
CID 110223217
1-(5-methylthiophene-2-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918252
(2-methylpyrrolidin-1-yl)-(5-methylthiophen-2-yl)methanone
CID 18711915
(5-bromothiophen-2-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 26887367
[4-(methylamino)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 119561429
[4-[[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone
CID 53150030
[3-(methylamino)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride
CID 119413764
(4-methyl-3-propan-2-ylpiperidin-1-yl)-(5-methylthiophen-2-yl)methanone
CID 67965088

Frequently Asked Questions

What is the IUPAC name of [3-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [3-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 110223144) is [3-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [3-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [3-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone is COc1cc2c(cc1OC)C(C)N(C1CCCN(C(=O)c3ccc(C)s3)C1)CC2.
What is the InChIKey of [3-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is OUEQPFKBBVIMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-15-7-8-22(29-15)23(26)24-10-5-6-18(14-24)25-11-9-17-12-20(27-3)21(28-4)13-19(17)16(25)2/h7-8,12-13,16,18H,5-6,9-11,14H2,1-4H3.
What are the key properties of [3-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
[3-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 414.57 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 110223144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).