[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

C24H28N2O4S — CID 110223217

IUPAC[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
SMILESCOc1cc2c(cc1OC)C(CCc1c(C)noc1C)N(C(=O)c1ccc(C)s1)CC2
InChIInChI=1S/C24H28N2O4S/c1-14-6-9-23(31-14)24(27)26-11-10-17-12-21(28-4)22(29-5)13-19(17)20(26)8-7-18-15(2)25-30-16(18)3/h6,9,12-13,20H,7-8,10-11H2,1-5H3
InChIKeyBSQUNXDNCDDUBP-UHFFFAOYSA-N
MW440.57 g/mol
LogP5.05
Rot. Bonds6

About [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

[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 (PubChem CID 110223217) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID110223217
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name[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
SMILESCOc1cc2c(cc1OC)C(CCc1c(C)noc1C)N(C(=O)c1ccc(C)s1)CC2
InChIInChI=1S/C24H28N2O4S/c1-14-6-9-23(31-14)24(27)26-11-10-17-12-21(28-4)22(29-5)13-19(17)20(26)8-7-18-15(2)25-30-16(18)3/h6,9,12-13,20H,7-8,10-11H2,1-5H3
InChIKeyBSQUNXDNCDDUBP-UHFFFAOYSA-N
XLogP5.05
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Related Compounds

1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 43949117
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylthiophen-2-yl)methanone
CID 56819339
2-[6,7-dimethoxy-2-(2-methyl-1,3-thiazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538423
2-[(1R)-6,7-dimethoxy-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125145490
N-[(1S)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 125432396
methyl 2-[(1S)-2-(4-ethyl-5-methylthiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 95258689
methyl 2-[2-(4-ethyl-5-methylthiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55330375
2-[2-(4-fluoro-1-benzothiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 154806812
[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 53017150
[3-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 110223144
2-[(1S)-6,7-dimethoxy-2-(5-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 51518895
3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanone
CID 27659563

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc2c(cc1OC)C(CCc1c(C)noc1C)N(C(=O)c1ccc(C)s1)CC2.
What is the InChIKey of [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?
The InChIKey is BSQUNXDNCDDUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-14-6-9-23(31-14)24(27)26-11-10-17-12-21(28-4)22(29-5)13-19(17)20(26)8-7-18-15(2)25-30-16(18)3/h6,9,12-13,20H,7-8,10-11H2,1-5H3.
What are the key properties of [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?
[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 has a molecular weight of 440.57 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 110223217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).