4-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid

C19H22N4O4 — CID 171146926

IUPAC4-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid
SMILESCc1ccc2nccc(N3CCC(O)(CN(C)C(=O)C=CC(=O)O)C3)c2n1
InChIInChI=1S/C19H22N4O4/c1-13-3-4-14-18(21-13)15(7-9-20-14)23-10-8-19(27,12-23)11-22(2)16(24)5-6-17(25)26/h3-7,9,27H,8,10-12H2,1-2H3,(H,25,26)
InChIKeyPZMZCXIGAGRCLW-UHFFFAOYSA-N
MW370.41 g/mol
LogP0.98
Rot. Bonds5

About 4-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid

4-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid (PubChem CID 171146926) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 4-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid
PubChem CID171146926
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name4-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid
SMILESCc1ccc2nccc(N3CCC(O)(CN(C)C(=O)C=CC(=O)O)C3)c2n1
InChIInChI=1S/C19H22N4O4/c1-13-3-4-14-18(21-13)15(7-9-20-14)23-10-8-19(27,12-23)11-22(2)16(24)5-6-17(25)26/h3-7,9,27H,8,10-12H2,1-2H3,(H,25,26)
InChIKeyPZMZCXIGAGRCLW-UHFFFAOYSA-N
XLogP0.98
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 ≤ 50.98
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-amino-N-[[(3S)-3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methylbutanamide
CID 124984438
5-amino-N-[[(3S)-3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methylpentanamide
CID 125008096
4-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid
CID 171146929
3-(3-aminopropoxy)-N-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methylbenzamide
CID 110158915
N-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-3-[2-(methylamino)ethoxy]benzamide
CID 110155269
4-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobutanoic acid
CID 124954904
5-amino-N-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]pentanamide
CID 110153845
5-[[(3R)-3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 125004730
(2S)-6-acetamido-2-amino-N-[[4-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)piperidin-4-yl]methyl]-N-methylhexanamide
CID 110158369
2-[2-[[3-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-2-oxoethoxy]acetic acid
CID 175657257
4-[[(3R)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobutanoic acid
CID 124943896
3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[[(3S)-3-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylpropanamide
CID 124999693

Frequently Asked Questions

What is the IUPAC name of 4-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid (CID 171146926) is 4-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid is Cc1ccc2nccc(N3CCC(O)(CN(C)C(=O)C=CC(=O)O)C3)c2n1.
What is the InChIKey of 4-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid?
The InChIKey is PZMZCXIGAGRCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-13-3-4-14-18(21-13)15(7-9-20-14)23-10-8-19(27,12-23)11-22(2)16(24)5-6-17(25)26/h3-7,9,27H,8,10-12H2,1-2H3,(H,25,26).
What are the key properties of 4-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid?
4-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid has a molecular weight of 370.41 g/mol, XLogP of 0.98, 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-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 171146926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).