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

C23H30N4O3 — CID 70092198

IUPAC(3R)-3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid
SMILESCc1ncc([C@@H](CC(=O)O)CC(=O)CCCCc2ccc3c(n2)NCC(C)C3)cn1
InChIInChI=1S/C23H30N4O3/c1-15-9-17-7-8-20(27-23(17)26-12-15)5-3-4-6-21(28)10-18(11-22(29)30)19-13-24-16(2)25-14-19/h7-8,13-15,18H,3-6,9-12H2,1-2H3,(H,26,27)(H,29,30)/t15?,18-/m1/s1
InChIKeyRWGYKDBFESDGHI-KPMSDPLLSA-N
MW410.52 g/mol
LogP3.71
Rot. Bonds10

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

(3R)-3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid (PubChem CID 70092198) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is (3R)-3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid.

Molecular Properties

Compound Name(3R)-3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid
PubChem CID70092198
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name(3R)-3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid
SMILESCc1ncc([C@@H](CC(=O)O)CC(=O)CCCCc2ccc3c(n2)NCC(C)C3)cn1
InChIInChI=1S/C23H30N4O3/c1-15-9-17-7-8-20(27-23(17)26-12-15)5-3-4-6-21(28)10-18(11-22(29)30)19-13-24-16(2)25-14-19/h7-8,13-15,18H,3-6,9-12H2,1-2H3,(H,26,27)(H,29,30)/t15?,18-/m1/s1
InChIKeyRWGYKDBFESDGHI-KPMSDPLLSA-N
XLogP3.71
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.71
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

3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid
CID 18475450
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)-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
(3R)-3-(5-methoxy-3-pyridinyl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 70091213
(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)-8-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 70159028
3-(6-methoxypyridazin-3-yl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 18475429
(3S)-3-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 11292789
3-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 122499720
(3S)-3-[2-(dimethylamino)pyrimidin-5-yl]-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 69370820
(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
(3S)-3-[2-[5-[2-(3-methylbutoxy)ethoxy]-2-oxopentoxy]pyrimidin-5-yl]-5-oxo-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid
CID 165103307

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid?
The IUPAC name of (3R)-3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid (CID 70092198) is (3R)-3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid.
What is the SMILES notation for (3R)-3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid?
The canonical SMILES for (3R)-3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid is Cc1ncc([C@@H](CC(=O)O)CC(=O)CCCCc2ccc3c(n2)NCC(C)C3)cn1.
What is the InChIKey of (3R)-3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid?
The InChIKey is RWGYKDBFESDGHI-KPMSDPLLSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-15-9-17-7-8-20(27-23(17)26-12-15)5-3-4-6-21(28)10-18(11-22(29)30)19-13-24-16(2)25-14-19/h7-8,13-15,18H,3-6,9-12H2,1-2H3,(H,26,27)(H,29,30)/t15?,18-/m1/s1.
What are the key properties of (3R)-3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid?
(3R)-3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid has a molecular weight of 410.52 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-methylpyrimidin-5-yl)-9-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5-oxononanoic acid is sourced from PubChem (CID 70092198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).