(3S)-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide

C12H16N2O — CID 144752906

IUPAC(3S)-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide
SMILESCC1(C)N[C@H](C(N)=O)Cc2ccccc21
InChIInChI=1S/C12H16N2O/c1-12(2)9-6-4-3-5-8(9)7-10(14-12)11(13)15/h3-6,10,14H,7H2,1-2H3,(H2,13,15)/t10-/m0/s1
InChIKeyKOUILZPBZYZPGD-JTQLQIEISA-N
MW204.27 g/mol
LogP0.92
Rot. Bonds1

About (3S)-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide

(3S)-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide (PubChem CID 144752906) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is (3S)-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide
PubChem CID144752906
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name(3S)-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide
SMILESCC1(C)N[C@H](C(N)=O)Cc2ccccc21
InChIInChI=1S/C12H16N2O/c1-12(2)9-6-4-3-5-8(9)7-10(14-12)11(13)15/h3-6,10,14H,7H2,1-2H3,(H2,13,15)/t10-/m0/s1
InChIKeyKOUILZPBZYZPGD-JTQLQIEISA-N
XLogP0.92
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4962026
(1S,2R)-1-amino-2-hydroxy-2,3-dihydroindene-1-carboxamide
CID 22862755
1-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 57259590
methyl 6-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxylate;hydrochloride
CID 86691062
1,2-dimethyl-2,3-dihydroindene-1-carboxylic acid
CID 70198956
[(1S,2S)-1-tert-butyl-2-methoxy-2,3-dihydroinden-1-yl] carbamate
CID 151373930
1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 159156879
ethyl 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-1-carboxylate
CID 14271439
CID 173274923
CID 173274923
(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59118666
3,3-dimethyl-2-propan-2-yl-1,2-dihydroindene
CID 22975328
bicyclo[4.2.0]octa-1,3,5-triene;pyrrolidine-3,4-dicarboxamide;hydrochloride
CID 175361246

Frequently Asked Questions

What is the IUPAC name of (3S)-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide (CID 144752906) is (3S)-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide is CC1(C)N[C@H](C(N)=O)Cc2ccccc21.
What is the InChIKey of (3S)-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The InChIKey is KOUILZPBZYZPGD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O/c1-12(2)9-6-4-3-5-8(9)7-10(14-12)11(13)15/h3-6,10,14H,7H2,1-2H3,(H2,13,15)/t10-/m0/s1.
What are the key properties of (3S)-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide?
(3S)-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide has a molecular weight of 204.27 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 144752906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).