5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,1,3,3-pentadeuteriopropan-2-yl)amino]-1-(dideuteriomethyl)pyridin-2-one

C22H29N3O — CID 168873681

IUPAC5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,1,3,3-pentadeuteriopropan-2-yl)amino]-1-(dideuteriomethyl)pyridin-2-one
SMILES[2H]C([2H])C(N(c1ccc2c(c1)CN(CC1CC1)CC2)c1ccc(=O)n(C([2H])[2H])c1)C([2H])([2H])[2H]
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/i1D2,2D3,3D2
InChIKeyWTJQIUVEDTZURU-HUORPNEISA-N
MW358.54 g/mol
LogP3.70
Rot. Bonds8

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

5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,1,3,3-pentadeuteriopropan-2-yl)amino]-1-(dideuteriomethyl)pyridin-2-one (PubChem CID 168873681) has the molecular formula C22H29N3O and a molecular weight of 358.54 g/mol. Its IUPAC name is 5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,1,3,3-pentadeuteriopropan-2-yl)amino]-1-(dideuteriomethyl)pyridin-2-one.

Molecular Properties

Compound Name5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,1,3,3-pentadeuteriopropan-2-yl)amino]-1-(dideuteriomethyl)pyridin-2-one
PubChem CID168873681
Molecular FormulaC22H29N3O
Molecular Weight358.54 g/mol
Exact Mass358.27
IUPAC Name5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,1,3,3-pentadeuteriopropan-2-yl)amino]-1-(dideuteriomethyl)pyridin-2-one
SMILES[2H]C([2H])C(N(c1ccc2c(c1)CN(CC1CC1)CC2)c1ccc(=O)n(C([2H])[2H])c1)C([2H])([2H])[2H]
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/i1D2,2D3,3D2
InChIKeyWTJQIUVEDTZURU-HUORPNEISA-N
XLogP3.70
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.54
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,1,3,3-pentadeuteriopropan-2-yl)amino]-1-(dideuteriomethyl)pyridin-2-one?
The IUPAC name of 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) is 5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,1,3,3-pentadeuteriopropan-2-yl)amino]-1-(dideuteriomethyl)pyridin-2-one.
What is the SMILES notation for 5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,1,3,3-pentadeuteriopropan-2-yl)amino]-1-(dideuteriomethyl)pyridin-2-one?
The canonical SMILES for 5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,1,3,3-pentadeuteriopropan-2-yl)amino]-1-(dideuteriomethyl)pyridin-2-one is [2H]C([2H])C(N(c1ccc2c(c1)CN(CC1CC1)CC2)c1ccc(=O)n(C([2H])[2H])c1)C([2H])([2H])[2H].
What is the InChIKey of 5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,1,3,3-pentadeuteriopropan-2-yl)amino]-1-(dideuteriomethyl)pyridin-2-one?
The InChIKey is WTJQIUVEDTZURU-HUORPNEISA-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/i1D2,2D3,3D2.
What are the key properties of 5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,1,3,3-pentadeuteriopropan-2-yl)amino]-1-(dideuteriomethyl)pyridin-2-one?
5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,1,3,3-pentadeuteriopropan-2-yl)amino]-1-(dideuteriomethyl)pyridin-2-one has a molecular weight of 358.54 g/mol, XLogP of 3.70, 8 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]-(1,1,1,3,3-pentadeuteriopropan-2-yl)amino]-1-(dideuteriomethyl)pyridin-2-one is sourced from PubChem (CID 168873681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).