4-[4-(deuteriomethyl)-4-methoxypiperidin-1-yl]-6-(1-hydroxyethyl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile

C18H22N4O3 — CID 154638903

IUPAC4-[4-(deuteriomethyl)-4-methoxypiperidin-1-yl]-6-(1-hydroxyethyl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile
SMILES[2H]CC1(OC)CCN(c2c(C#N)c(=O)[nH]c3cnc(C(C)O)cc23)CC1
InChIInChI=1S/C18H22N4O3/c1-11(23)14-8-12-15(10-20-14)21-17(24)13(9-19)16(12)22-6-4-18(2,25-3)5-7-22/h8,10-11,23H,4-7H2,1-3H3,(H,21,24)/i2D
InChIKeyXBMGBIJTHWLTPW-VMNATFBRSA-N
MW343.41 g/mol
LogP1.85
Rot. Bonds4

About 4-[4-(deuteriomethyl)-4-methoxypiperidin-1-yl]-6-(1-hydroxyethyl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile

4-[4-(deuteriomethyl)-4-methoxypiperidin-1-yl]-6-(1-hydroxyethyl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile (PubChem CID 154638903) has the molecular formula C18H22N4O3 and a molecular weight of 343.41 g/mol. Its IUPAC name is 4-[4-(deuteriomethyl)-4-methoxypiperidin-1-yl]-6-(1-hydroxyethyl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(deuteriomethyl)-4-methoxypiperidin-1-yl]-6-(1-hydroxyethyl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile
PubChem CID154638903
Molecular FormulaC18H22N4O3
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name4-[4-(deuteriomethyl)-4-methoxypiperidin-1-yl]-6-(1-hydroxyethyl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile
SMILES[2H]CC1(OC)CCN(c2c(C#N)c(=O)[nH]c3cnc(C(C)O)cc23)CC1
InChIInChI=1S/C18H22N4O3/c1-11(23)14-8-12-15(10-20-14)21-17(24)13(9-19)16(12)22-6-4-18(2,25-3)5-7-22/h8,10-11,23H,4-7H2,1-3H3,(H,21,24)/i2D
InChIKeyXBMGBIJTHWLTPW-VMNATFBRSA-N
XLogP1.85
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethyl-7-[[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one
CID 168276307
3-ethyl-7-(hydroxymethyl)-1,5-naphthyridin-2(1H)-one
CID 155586944
1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxypropyl)-1-(3-hydroxypropyl)-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide
CID 87934519
4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,7-naphthyridine-3-carbonitrile
CID 138518523
1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxypropyl)-2-oxo-1,5-naphthyridine-3-carboxamide
CID 142685092
1-[(2S)-3-[(2-cyano-2-methylpropyl)amino]-2-hydroxy-3-oxopropyl]-7-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-hydroxy-N-methyl-2-oxo-1,5-naphthyridine-3-carboxamide
CID 143931861
4-(6-azaspiro[2.5]octan-6-yl)-2-oxo-6-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,5-naphthyridine-3-carbonitrile
CID 155019508
1-(2-cyano-4-fluorophenyl)-N-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-2-oxopyridine-3-carboxamide
CID 165153177
7-[[4-[6-(1-hydroxycyclopropyl)-3-pyridinyl]piperazin-1-yl]methyl]-4-methyl-3-(trifluoromethyl)-1H-1,5-naphthyridin-2-one
CID 169956792
7-[[4-[6-(hydroxymethyl)-3-pyridinyl]piperazin-1-yl]methyl]-4-methyl-3-(trifluoromethyl)-1H-1,5-naphthyridin-2-one
CID 169957280
7-[[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]piperazin-1-yl]methyl]-4-methyl-3-(trifluoromethyl)-1H-1,5-naphthyridin-2-one
CID 169957281
N-[5-Cyano-2-(hydroxymethyl)-3-pyridinyl]-2,2-dimethylpropanamide
CID 126720489

Frequently Asked Questions

What is the IUPAC name of 4-[4-(deuteriomethyl)-4-methoxypiperidin-1-yl]-6-(1-hydroxyethyl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile?
The IUPAC name of 4-[4-(deuteriomethyl)-4-methoxypiperidin-1-yl]-6-(1-hydroxyethyl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile (CID 154638903) is 4-[4-(deuteriomethyl)-4-methoxypiperidin-1-yl]-6-(1-hydroxyethyl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile.
What is the SMILES notation for 4-[4-(deuteriomethyl)-4-methoxypiperidin-1-yl]-6-(1-hydroxyethyl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile?
The canonical SMILES for 4-[4-(deuteriomethyl)-4-methoxypiperidin-1-yl]-6-(1-hydroxyethyl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile is [2H]CC1(OC)CCN(c2c(C#N)c(=O)[nH]c3cnc(C(C)O)cc23)CC1.
What is the InChIKey of 4-[4-(deuteriomethyl)-4-methoxypiperidin-1-yl]-6-(1-hydroxyethyl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile?
The InChIKey is XBMGBIJTHWLTPW-VMNATFBRSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-11(23)14-8-12-15(10-20-14)21-17(24)13(9-19)16(12)22-6-4-18(2,25-3)5-7-22/h8,10-11,23H,4-7H2,1-3H3,(H,21,24)/i2D.
What are the key properties of 4-[4-(deuteriomethyl)-4-methoxypiperidin-1-yl]-6-(1-hydroxyethyl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile?
4-[4-(deuteriomethyl)-4-methoxypiperidin-1-yl]-6-(1-hydroxyethyl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile has a molecular weight of 343.41 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(deuteriomethyl)-4-methoxypiperidin-1-yl]-6-(1-hydroxyethyl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 154638903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).