(3S)-3-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C22H30N4O3 — CID 59886887

IUPAC(3S)-3-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCc1ncc([C@@H](CCCCCCc2ccc3c(n2)NCCC3)CC(=O)O)c[n+]1[O-]
InChIInChI=1S/C22H30N4O3/c1-16-24-14-19(15-26(16)29)18(13-21(27)28)7-4-2-3-5-9-20-11-10-17-8-6-12-23-22(17)25-20/h10-11,14-15,18H,2-9,12-13H2,1H3,(H,23,25)(H,27,28)/t18-/m0/s1
InChIKeyIWSPKILOMNOFLL-SFHVURJKSA-N
MW398.51 g/mol
LogP3.53
Rot. Bonds10

About (3S)-3-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

(3S)-3-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 59886887) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (3S)-3-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID59886887
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name(3S)-3-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCc1ncc([C@@H](CCCCCCc2ccc3c(n2)NCCC3)CC(=O)O)c[n+]1[O-]
InChIInChI=1S/C22H30N4O3/c1-16-24-14-19(15-26(16)29)18(13-21(27)28)7-4-2-3-5-9-20-11-10-17-8-6-12-23-22(17)25-20/h10-11,14-15,18H,2-9,12-13H2,1H3,(H,23,25)(H,27,28)/t18-/m0/s1
InChIKeyIWSPKILOMNOFLL-SFHVURJKSA-N
XLogP3.53
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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)-3-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 11292789
(3S)-8-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 70159028
3-(6-oxo-1H-pyridin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 10207030
3-hydroxy-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 90338346
(3S)-7,7-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 69372069
3-(3-methoxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 20691520
9-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;triiodovanadium
CID 161251909
3-(7-fluorooxyperoxyperoxyperoxyperoxyquinolin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 142446658
(3S)-5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid
CID 10203103
(3S)-3-[6-[2-[2-[2-(3-cyclopropylpropoxy)ethoxy]ethoxy]ethoxy]-3-pyridinyl]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 154643302
3-(6-oxo-1H-pyridin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 87989833

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of (3S)-3-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 59886887) is (3S)-3-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for (3S)-3-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for (3S)-3-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is Cc1ncc([C@@H](CCCCCCc2ccc3c(n2)NCCC3)CC(=O)O)c[n+]1[O-].
What is the InChIKey of (3S)-3-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is IWSPKILOMNOFLL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-16-24-14-19(15-26(16)29)18(13-21(27)28)7-4-2-3-5-9-20-11-10-17-8-6-12-23-22(17)25-20/h10-11,14-15,18H,2-9,12-13H2,1H3,(H,23,25)(H,27,28)/t18-/m0/s1.
What are the key properties of (3S)-3-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
(3S)-3-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 398.51 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 59886887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).