(2S)-9-(3-ethenyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-2-(2-methylpyrimidin-5-yl)-5-oxononanoic acid

C24H30N4O3 — CID 54276970

IUPAC(2S)-9-(3-ethenyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-2-(2-methylpyrimidin-5-yl)-5-oxononanoic acid
SMILESC=Cc1cc2c(nc1CCCCC(=O)CCC(C(=O)O)c1cnc(C)nc1)NCCC2
InChIInChI=1S/C24H30N4O3/c1-3-17-13-18-7-6-12-25-23(18)28-22(17)9-5-4-8-20(29)10-11-21(24(30)31)19-14-26-16(2)27-15-19/h3,13-15,21H,1,4-12H2,2H3,(H,25,28)(H,30,31)
InChIKeyROBTWMCHZFQAOU-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.11
Rot. Bonds11

About (2S)-9-(3-ethenyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-2-(2-methylpyrimidin-5-yl)-5-oxononanoic acid

(2S)-9-(3-ethenyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-2-(2-methylpyrimidin-5-yl)-5-oxononanoic acid (PubChem CID 54276970) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is (2S)-9-(3-ethenyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-2-(2-methylpyrimidin-5-yl)-5-oxononanoic acid.

Molecular Properties

Compound Name(2S)-9-(3-ethenyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-2-(2-methylpyrimidin-5-yl)-5-oxononanoic acid
PubChem CID54276970
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name(2S)-9-(3-ethenyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-2-(2-methylpyrimidin-5-yl)-5-oxononanoic acid
SMILESC=Cc1cc2c(nc1CCCCC(=O)CCC(C(=O)O)c1cnc(C)nc1)NCCC2
InChIInChI=1S/C24H30N4O3/c1-3-17-13-18-7-6-12-25-23(18)28-22(17)9-5-4-8-20(29)10-11-21(24(30)31)19-14-26-16(2)27-15-19/h3,13-15,21H,1,4-12H2,2H3,(H,25,28)(H,30,31)
InChIKeyROBTWMCHZFQAOU-UHFFFAOYSA-N
XLogP4.11
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 54249344
(3S)-9-(3-tert-butyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 130178281
methyl (3S)-9-[3-(aminomethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]-3-(2-methylpyrimidin-5-yl)nonanoate
CID 70251162
ethyl (2R)-2-(2-methoxypyrimidin-5-yl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
CID 69396464
7-quinolin-3-yl-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonan-4-one
CID 18680492
ethane-1,2-diamine;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 10181888
(3S)-8-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 70159028
(3S)-7,7-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 69372069
(3S)-3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid
CID 139433419
9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;triiodovanadium
CID 161251909
(3R)-5,5-difluoro-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-quinolin-3-ylnonanoic acid
CID 69370714
ethyl (2R)-2-(2-methoxypyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
CID 69396751

Frequently Asked Questions

What is the IUPAC name of (2S)-9-(3-ethenyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-2-(2-methylpyrimidin-5-yl)-5-oxononanoic acid?
The IUPAC name of (2S)-9-(3-ethenyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-2-(2-methylpyrimidin-5-yl)-5-oxononanoic acid (CID 54276970) is (2S)-9-(3-ethenyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-2-(2-methylpyrimidin-5-yl)-5-oxononanoic acid.
What is the SMILES notation for (2S)-9-(3-ethenyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-2-(2-methylpyrimidin-5-yl)-5-oxononanoic acid?
The canonical SMILES for (2S)-9-(3-ethenyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-2-(2-methylpyrimidin-5-yl)-5-oxononanoic acid is C=Cc1cc2c(nc1CCCCC(=O)CCC(C(=O)O)c1cnc(C)nc1)NCCC2.
What is the InChIKey of (2S)-9-(3-ethenyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-2-(2-methylpyrimidin-5-yl)-5-oxononanoic acid?
The InChIKey is ROBTWMCHZFQAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-3-17-13-18-7-6-12-25-23(18)28-22(17)9-5-4-8-20(29)10-11-21(24(30)31)19-14-26-16(2)27-15-19/h3,13-15,21H,1,4-12H2,2H3,(H,25,28)(H,30,31).
What are the key properties of (2S)-9-(3-ethenyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-2-(2-methylpyrimidin-5-yl)-5-oxononanoic acid?
(2S)-9-(3-ethenyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-2-(2-methylpyrimidin-5-yl)-5-oxononanoic acid has a molecular weight of 422.53 g/mol, XLogP of 4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-9-(3-ethenyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-2-(2-methylpyrimidin-5-yl)-5-oxononanoic acid is sourced from PubChem (CID 54276970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).