4-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobutanoic acid

C18H22N4O4 — CID 124954904

IUPAC4-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobutanoic acid
SMILESCN(C[C@@]1(O)CCN(c2ccnc3cccnc23)C1)C(=O)CCC(=O)O
InChIInChI=1S/C18H22N4O4/c1-21(15(23)4-5-16(24)25)11-18(26)7-10-22(12-18)14-6-9-19-13-3-2-8-20-17(13)14/h2-3,6,8-9,26H,4-5,7,10-12H2,1H3,(H,24,25)/t18-/m0/s1
InChIKeyFFWOEHYHRZADOG-SFHVURJKSA-N
MW358.40 g/mol
LogP0.89
Rot. Bonds6

About 4-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobutanoic acid

4-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobutanoic acid (PubChem CID 124954904) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobutanoic acid
PubChem CID124954904
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name4-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobutanoic acid
SMILESCN(C[C@@]1(O)CCN(c2ccnc3cccnc23)C1)C(=O)CCC(=O)O
InChIInChI=1S/C18H22N4O4/c1-21(15(23)4-5-16(24)25)11-18(26)7-10-22(12-18)14-6-9-19-13-3-2-8-20-17(13)14/h2-3,6,8-9,26H,4-5,7,10-12H2,1H3,(H,24,25)/t18-/m0/s1
InChIKeyFFWOEHYHRZADOG-SFHVURJKSA-N
XLogP0.89
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[[3-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-2-oxoethoxy]acetic acid
CID 175657257
5-amino-N-[[4-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-4-yl]methyl]-N-methylpentanamide
CID 110153944
4-amino-N-[[(3S)-3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methylbutanamide
CID 124984438
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
5-amino-N-[[(3S)-3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methylpentanamide
CID 125008096
N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N-methyl-3-phenoxypropanamide
CID 110123966
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
4-[[(3R)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobutanoic acid
CID 124943896
4-(3-aminopropoxy)-N-[[4-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-4-yl]methyl]-N-methylbenzamide;dihydrochloride
CID 171688424
4-[[3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid
CID 171146926
4-(2-aminoethoxy)-N-[[4-hydroxy-1-(1,5-naphthyridin-4-yl)piperidin-4-yl]methyl]-N-methylbenzamide
CID 110153963

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobutanoic acid (CID 124954904) is 4-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobutanoic acid is CN(C[C@@]1(O)CCN(c2ccnc3cccnc23)C1)C(=O)CCC(=O)O.
What is the InChIKey of 4-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobutanoic acid?
The InChIKey is FFWOEHYHRZADOG-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-21(15(23)4-5-16(24)25)11-18(26)7-10-22(12-18)14-6-9-19-13-3-2-8-20-17(13)14/h2-3,6,8-9,26H,4-5,7,10-12H2,1H3,(H,24,25)/t18-/m0/s1.
What are the key properties of 4-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobutanoic acid?
4-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobutanoic acid has a molecular weight of 358.40 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-hydroxy-1-(1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 124954904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).