4-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid

C19H22N4O4 — CID 171146929

IUPAC4-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid
SMILESCN(CC1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)C=CC(=O)O
InChIInChI=1S/C19H22N4O4/c1-22(17(24)3-4-18(25)26)12-19(27)7-2-10-23(13-19)16-6-9-21-15-5-8-20-11-14(15)16/h3-6,8-9,11,27H,2,7,10,12-13H2,1H3,(H,25,26)
InChIKeyOADKITUXQRWJNX-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.06
Rot. Bonds5

About 4-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid

4-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid (PubChem CID 171146929) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 4-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid
PubChem CID171146929
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name4-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid
SMILESCN(CC1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)C=CC(=O)O
InChIInChI=1S/C19H22N4O4/c1-22(17(24)3-4-18(25)26)12-19(27)7-2-10-23(13-19)16-6-9-21-15-5-8-20-11-14(15)16/h3-6,8-9,11,27H,2,7,10,12-13H2,1H3,(H,25,26)
InChIKeyOADKITUXQRWJNX-UHFFFAOYSA-N
XLogP1.06
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-4-oxobutanoic acid
CID 124972772
4-[[(3R)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-4-oxobutanoic acid
CID 124972771
4-amino-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbutanamide
CID 110153899
4-amino-N-[[(3R)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbutanamide
CID 125020027
4-(aminomethyl)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
CID 124956692
N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methyl-4-pyrrolidin-1-ylbutanamide
CID 124944586
3-(aminomethyl)-N-[[(3R)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
CID 124998585
2-(1-acetamidocyclohexyl)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylacetamide
CID 124987056
4-(3-aminopropoxy)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
CID 124976596
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide
CID 110160473
4-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid
CID 171146926
3-[2-(dimethylamino)ethoxy]-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
CID 132779791

Frequently Asked Questions

What is the IUPAC name of 4-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid (CID 171146929) is 4-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid is CN(CC1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)C=CC(=O)O.
What is the InChIKey of 4-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid?
The InChIKey is OADKITUXQRWJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-22(17(24)3-4-18(25)26)12-19(27)7-2-10-23(13-19)16-6-9-21-15-5-8-20-11-14(15)16/h3-6,8-9,11,27H,2,7,10,12-13H2,1H3,(H,25,26).
What are the key properties of 4-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid?
4-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid has a molecular weight of 370.41 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 171146929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).