(3S)-2-(3,5-dimethyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C17H22N2O3 — CID 136581686

IUPAC(3S)-2-(3,5-dimethyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC1CC(C)C(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)O1
InChIInChI=1S/C17H22N2O3/c1-10-7-11(2)22-15(10)17(21)19-9-13-6-4-3-5-12(13)8-14(19)16(18)20/h3-6,10-11,14-15H,7-9H2,1-2H3,(H2,18,20)/t10?,11?,14-,15?/m0/s1
InChIKeyXEJLIXFVHOUTJY-JXNZABMMSA-N
MW302.37 g/mol
LogP1.24
Rot. Bonds2

About (3S)-2-(3,5-dimethyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(3,5-dimethyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 136581686) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (3S)-2-(3,5-dimethyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(3,5-dimethyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID136581686
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(3S)-2-(3,5-dimethyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC1CC(C)C(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)O1
InChIInChI=1S/C17H22N2O3/c1-10-7-11(2)22-15(10)17(21)19-9-13-6-4-3-5-12(13)8-14(19)16(18)20/h3-6,10-11,14-15H,7-9H2,1-2H3,(H2,18,20)/t10?,11?,14-,15?/m0/s1
InChIKeyXEJLIXFVHOUTJY-JXNZABMMSA-N
XLogP1.24
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59118666
(3S)-2-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 124742139
2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17438722
(3R)-2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104979068
2-(pyrrolidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 119689903
(3S)-2-tert-butyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 70166082
(3S)-2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95144384
2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 50981337
2-(2,3-dimethylquinoxaline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75511775
(3S)-2-(4-amino-1H-pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 63104138
(3R)-2-(2-pyridin-4-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94868095
(3R)-2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 9462728

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(3,5-dimethyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(3,5-dimethyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 136581686) is (3S)-2-(3,5-dimethyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(3,5-dimethyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(3,5-dimethyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC1CC(C)C(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)O1.
What is the InChIKey of (3S)-2-(3,5-dimethyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is XEJLIXFVHOUTJY-JXNZABMMSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-10-7-11(2)22-15(10)17(21)19-9-13-6-4-3-5-12(13)8-14(19)16(18)20/h3-6,10-11,14-15H,7-9H2,1-2H3,(H2,18,20)/t10?,11?,14-,15?/m0/s1.
What are the key properties of (3S)-2-(3,5-dimethyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(3,5-dimethyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 302.37 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(3,5-dimethyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 136581686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).