3-[4-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]phenyl]-7-methoxy-2-methylisoquinolin-1-one

C24H30N2O4 — CID 169439438

IUPAC3-[4-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]phenyl]-7-methoxy-2-methylisoquinolin-1-one
SMILES[2H]C([2H])([2H])C(NCC(O)COc1ccc(-c2cc3ccc(OC)cc3c(=O)n2C)cc1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C24H30N2O4/c1-24(2,3)25-14-18(27)15-30-19-9-6-16(7-10-19)22-12-17-8-11-20(29-5)13-21(17)23(28)26(22)4/h6-13,18,25,27H,14-15H2,1-5H3/i1D3,2D3,3D3
InChIKeyMZELTXWHFDTAOO-GQALSZNTSA-N
MW419.57 g/mol
LogP3.34
Rot. Bonds7

About 3-[4-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]phenyl]-7-methoxy-2-methylisoquinolin-1-one

3-[4-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]phenyl]-7-methoxy-2-methylisoquinolin-1-one (PubChem CID 169439438) has the molecular formula C24H30N2O4 and a molecular weight of 419.57 g/mol. Its IUPAC name is 3-[4-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]phenyl]-7-methoxy-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-[4-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]phenyl]-7-methoxy-2-methylisoquinolin-1-one
PubChem CID169439438
Molecular FormulaC24H30N2O4
Molecular Weight419.57 g/mol
Exact Mass419.28
IUPAC Name3-[4-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]phenyl]-7-methoxy-2-methylisoquinolin-1-one
SMILES[2H]C([2H])([2H])C(NCC(O)COc1ccc(-c2cc3ccc(OC)cc3c(=O)n2C)cc1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C24H30N2O4/c1-24(2,3)25-14-18(27)15-30-19-9-6-16(7-10-19)22-12-17-8-11-20(29-5)13-21(17)23(28)26(22)4/h6-13,18,25,27H,14-15H2,1-5H3/i1D3,2D3,3D3
InChIKeyMZELTXWHFDTAOO-GQALSZNTSA-N
XLogP3.34
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]phenyl]-7-methoxy-2-methylisoquinolin-1-one with MolForge

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Related Compounds

3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-2-methylisoquinolin-1-one
CID 86736532
7-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-6-methyl-1,6-naphthyridin-5-one
CID 70437710
7-methoxy-2-methyl-3-phenylisoquinolin-1-one
CID 12931131
3-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]-7-methoxy-2-methylisoquinolin-1-one
CID 21319079
3-(4-methoxyphenyl)-2-methylisoquinolin-1-one
CID 1233900
3-[4-[3-(N-ethyl-2-methoxyanilino)-2-hydroxypropoxy]-3-methoxyphenyl]-7-methoxy-2-methylisoquinolin-1-one
CID 21319069
7-methoxy-2-methyl-3-[4-[3-[3-(3-methylanilino)propylamino]propoxy]phenyl]isoquinolin-1-one
CID 70618613
2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one;dihydrochloride
CID 20504701
7-methoxy-2-methyl-3-[4-[3-[3-(3-methylanilino)propylamino]propoxy]phenyl]isoquinolin-1-one;hydrochloride
CID 70618612
2-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one
CID 15580746
3-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2,3-dimethylbutan-2-ol
CID 103993390
1-(4-methoxyanilino)-3-(4-methoxyphenoxy)propan-2-ol
CID 16800318

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]phenyl]-7-methoxy-2-methylisoquinolin-1-one?
The IUPAC name of 3-[4-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]phenyl]-7-methoxy-2-methylisoquinolin-1-one (CID 169439438) is 3-[4-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]phenyl]-7-methoxy-2-methylisoquinolin-1-one.
What is the SMILES notation for 3-[4-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]phenyl]-7-methoxy-2-methylisoquinolin-1-one?
The canonical SMILES for 3-[4-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]phenyl]-7-methoxy-2-methylisoquinolin-1-one is [2H]C([2H])([2H])C(NCC(O)COc1ccc(-c2cc3ccc(OC)cc3c(=O)n2C)cc1)(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 3-[4-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]phenyl]-7-methoxy-2-methylisoquinolin-1-one?
The InChIKey is MZELTXWHFDTAOO-GQALSZNTSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-24(2,3)25-14-18(27)15-30-19-9-6-16(7-10-19)22-12-17-8-11-20(29-5)13-21(17)23(28)26(22)4/h6-13,18,25,27H,14-15H2,1-5H3/i1D3,2D3,3D3.
What are the key properties of 3-[4-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]phenyl]-7-methoxy-2-methylisoquinolin-1-one?
3-[4-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]phenyl]-7-methoxy-2-methylisoquinolin-1-one has a molecular weight of 419.57 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]phenyl]-7-methoxy-2-methylisoquinolin-1-one is sourced from PubChem (CID 169439438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).