1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propan-1-one

C24H30N2O4S — CID 55875589

IUPAC1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCCC(C(=O)N2CCc3cc(OC)c(OC)cc3C2c2cccs2)C1
InChIInChI=1S/C24H30N2O4S/c1-4-22(27)25-10-5-7-17(15-25)24(28)26-11-9-16-13-19(29-2)20(30-3)14-18(16)23(26)21-8-6-12-31-21/h6,8,12-14,17,23H,4-5,7,9-11,15H2,1-3H3
InChIKeyUKWZWRIRILPOTM-UHFFFAOYSA-N
MW442.58 g/mol
LogP3.89
Rot. Bonds5

About 1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propan-1-one

1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propan-1-one (PubChem CID 55875589) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is 1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propan-1-one
PubChem CID55875589
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Name1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCCC(C(=O)N2CCc3cc(OC)c(OC)cc3C2c2cccs2)C1
InChIInChI=1S/C24H30N2O4S/c1-4-22(27)25-10-5-7-17(15-25)24(28)26-11-9-16-13-19(29-2)20(30-3)14-18(16)23(26)21-8-6-12-31-21/h6,8,12-14,17,23H,4-5,7,9-11,15H2,1-3H3
InChIKeyUKWZWRIRILPOTM-UHFFFAOYSA-N
XLogP3.89
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-4-ylmethanone
CID 119268461
3-cyclohexyl-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 43007286
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfanylethanone
CID 112793874
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 41080918
4-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one
CID 43007277
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(propan-2-yl)amino]ethanone
CID 51252857
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone
CID 2348606
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 3250273
(1S)-6,7-dimethoxy-N-propan-2-yl-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2496313
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
CID 7428196
1-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylbenzimidazol-2-one
CID 46447927
(E)-3-(3,4-dimethoxyphenyl)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 2346046

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propan-1-one (CID 55875589) is 1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propan-1-one is CCC(=O)N1CCCC(C(=O)N2CCc3cc(OC)c(OC)cc3C2c2cccs2)C1.
What is the InChIKey of 1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propan-1-one?
The InChIKey is UKWZWRIRILPOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-4-22(27)25-10-5-7-17(15-25)24(28)26-11-9-16-13-19(29-2)20(30-3)14-18(16)23(26)21-8-6-12-31-21/h6,8,12-14,17,23H,4-5,7,9-11,15H2,1-3H3.
What are the key properties of 1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propan-1-one?
1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propan-1-one has a molecular weight of 442.58 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 55875589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).