5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,3,3-tetradeuteriopropan-2-yl)amino]-1-methylpyridin-2-one

C22H29N3O — CID 168873678

IUPAC5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,3,3-tetradeuteriopropan-2-yl)amino]-1-methylpyridin-2-one
SMILES[2H]C([2H])C(C([2H])[2H])N(c1ccc2c(c1)CN(CC1CC1)CC2)c1ccc(=O)n(C)c1
InChIInChI=1S/C22H29N3O/c1-16(2)25(21-8-9-22(26)23(3)15-21)20-7-6-18-10-11-24(13-17-4-5-17)14-19(18)12-20/h6-9,12,15-17H,4-5,10-11,13-14H2,1-3H3/i1D2,2D2
InChIKeyWTJQIUVEDTZURU-LNLMKGTHSA-N
MW355.52 g/mol
LogP3.70
Rot. Bonds7

About 5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,3,3-tetradeuteriopropan-2-yl)amino]-1-methylpyridin-2-one

5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,3,3-tetradeuteriopropan-2-yl)amino]-1-methylpyridin-2-one (PubChem CID 168873678) has the molecular formula C22H29N3O and a molecular weight of 355.52 g/mol. Its IUPAC name is 5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,3,3-tetradeuteriopropan-2-yl)amino]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,3,3-tetradeuteriopropan-2-yl)amino]-1-methylpyridin-2-one
PubChem CID168873678
Molecular FormulaC22H29N3O
Molecular Weight355.52 g/mol
Exact Mass355.26
IUPAC Name5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,3,3-tetradeuteriopropan-2-yl)amino]-1-methylpyridin-2-one
SMILES[2H]C([2H])C(C([2H])[2H])N(c1ccc2c(c1)CN(CC1CC1)CC2)c1ccc(=O)n(C)c1
InChIInChI=1S/C22H29N3O/c1-16(2)25(21-8-9-22(26)23(3)15-21)20-7-6-18-10-11-24(13-17-4-5-17)14-19(18)12-20/h6-9,12,15-17H,4-5,10-11,13-14H2,1-3H3/i1D2,2D2
InChIKeyWTJQIUVEDTZURU-LNLMKGTHSA-N
XLogP3.70
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,3,3-tetradeuteriopropan-2-yl)amino]-1-methylpyridin-2-one with MolForge

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Related Compounds

5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,1,3,3-pentadeuteriopropan-2-yl)amino]-1-(dideuteriomethyl)pyridin-2-one
CID 168873681
3-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-propan-2-ylamino]-1-methylpyridin-2-one
CID 175834717
2-(cyclopropylmethyl)-N-(1,3-dimethylpyrazol-4-yl)-N-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride
CID 156705903
3-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-propan-2-ylamino]-1-propylpyridin-2-one
CID 175834705
2-(cyclopropylmethyl)-N-(4-fluorophenyl)-N-methyl-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride
CID 156705965
2-(cyclopropylmethyl)-N-ethyl-N-phenyl-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride
CID 156705986
N-cyclopropyl-2-(cyclopropylmethyl)-N-phenyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 156705872
3-[[2-[2-(cyclopropylmethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-propan-2-ylamino]-1-methylpyridin-2-one
CID 175834716
6-bromo-2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinoline
CID 84738511
2-(cyclohexylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 67454861
2-(cyclopentylmethyl)-7-ethyl-3,4-dihydro-1H-isoquinoline
CID 171523042
1-methyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one
CID 175834721

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,3,3-tetradeuteriopropan-2-yl)amino]-1-methylpyridin-2-one?
The IUPAC name of 5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,3,3-tetradeuteriopropan-2-yl)amino]-1-methylpyridin-2-one (CID 168873678) is 5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,3,3-tetradeuteriopropan-2-yl)amino]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,3,3-tetradeuteriopropan-2-yl)amino]-1-methylpyridin-2-one?
The canonical SMILES for 5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,3,3-tetradeuteriopropan-2-yl)amino]-1-methylpyridin-2-one is [2H]C([2H])C(C([2H])[2H])N(c1ccc2c(c1)CN(CC1CC1)CC2)c1ccc(=O)n(C)c1.
What is the InChIKey of 5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,3,3-tetradeuteriopropan-2-yl)amino]-1-methylpyridin-2-one?
The InChIKey is WTJQIUVEDTZURU-LNLMKGTHSA-N. The full InChI is InChI=1S/C22H29N3O/c1-16(2)25(21-8-9-22(26)23(3)15-21)20-7-6-18-10-11-24(13-17-4-5-17)14-19(18)12-20/h6-9,12,15-17H,4-5,10-11,13-14H2,1-3H3/i1D2,2D2.
What are the key properties of 5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,3,3-tetradeuteriopropan-2-yl)amino]-1-methylpyridin-2-one?
5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,3,3-tetradeuteriopropan-2-yl)amino]-1-methylpyridin-2-one has a molecular weight of 355.52 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,3,3-tetradeuteriopropan-2-yl)amino]-1-methylpyridin-2-one is sourced from PubChem (CID 168873678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).