(2S)-5-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C24H32N4O3 — CID 54249344

IUPAC(2S)-5-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCC(C)c1ncc([C@H](CCC(=O)CCCCc2ccc3c(n2)NCCC3)C(=O)O)cn1
InChIInChI=1S/C24H32N4O3/c1-16(2)22-26-14-18(15-27-22)21(24(30)31)12-11-20(29)8-4-3-7-19-10-9-17-6-5-13-25-23(17)28-19/h9-10,14-16,21H,3-8,11-13H2,1-2H3,(H,25,28)(H,30,31)/t21-/m0/s1
InChIKeyQVQCBDGBIZVTMM-NRFANRHFSA-N
MW424.55 g/mol
LogP4.28
Rot. Bonds11

About (2S)-5-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

(2S)-5-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 54249344) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is (2S)-5-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name(2S)-5-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID54249344
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name(2S)-5-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCC(C)c1ncc([C@H](CCC(=O)CCCCc2ccc3c(n2)NCCC3)C(=O)O)cn1
InChIInChI=1S/C24H32N4O3/c1-16(2)22-26-14-18(15-27-22)21(24(30)31)12-11-20(29)8-4-3-7-19-10-9-17-6-5-13-25-23(17)28-19/h9-10,14-16,21H,3-8,11-13H2,1-2H3,(H,25,28)(H,30,31)/t21-/m0/s1
InChIKeyQVQCBDGBIZVTMM-NRFANRHFSA-N
XLogP4.28
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.28
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

(3S)-3-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 11292789
ethyl (2R)-2-(2-methoxypyrimidin-5-yl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
CID 69396464
(E,3R)-1-(2-propan-2-ylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol
CID 11485411
(2S)-9-(3-ethenyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-2-(2-methylpyrimidin-5-yl)-5-oxononanoic acid
CID 54276970
7-quinolin-3-yl-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonan-4-one
CID 18680492
ethyl (E,3R)-3-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate
CID 11224366
ethyl (2R)-2-(2-methoxypyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
CID 69396751
4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride
CID 169448886
3-(6-methoxypyridazin-3-yl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 18475429
ethane-1,2-diamine;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 10181888
3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 75002097
3-hydroxy-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 90338346

Frequently Asked Questions

What is the IUPAC name of (2S)-5-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of (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) is (2S)-5-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for (2S)-5-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for (2S)-5-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is CC(C)c1ncc([C@H](CCC(=O)CCCCc2ccc3c(n2)NCCC3)C(=O)O)cn1.
What is the InChIKey of (2S)-5-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is QVQCBDGBIZVTMM-NRFANRHFSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-16(2)22-26-14-18(15-27-22)21(24(30)31)12-11-20(29)8-4-3-7-19-10-9-17-6-5-13-25-23(17)28-19/h9-10,14-16,21H,3-8,11-13H2,1-2H3,(H,25,28)(H,30,31)/t21-/m0/s1.
What are the key properties of (2S)-5-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
(2S)-5-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 424.55 g/mol, XLogP of 4.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 54249344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).