9-(1-hydroxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid

C22H30N4O3 — CID 59886878

IUPAC9-(1-hydroxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid
SMILESCc1ncc(C(CCCCCCC2=CC=C3CCCN=C3N2O)CC(=O)O)cn1
InChIInChI=1S/C22H30N4O3/c1-16-24-14-19(15-25-16)18(13-21(27)28)7-4-2-3-5-9-20-11-10-17-8-6-12-23-22(17)26(20)29/h10-11,14-15,18,29H,2-9,12-13H2,1H3,(H,27,28)
InChIKeyXEAHLYBDXZRXRA-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.39
Rot. Bonds10

About 9-(1-hydroxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid

9-(1-hydroxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid (PubChem CID 59886878) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 9-(1-hydroxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid.

Molecular Properties

Compound Name9-(1-hydroxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid
PubChem CID59886878
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name9-(1-hydroxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid
SMILESCc1ncc(C(CCCCCCC2=CC=C3CCCN=C3N2O)CC(=O)O)cn1
InChIInChI=1S/C22H30N4O3/c1-16-24-14-19(15-25-16)18(13-21(27)28)7-4-2-3-5-9-20-11-10-17-8-6-12-23-22(17)26(20)29/h10-11,14-15,18,29H,2-9,12-13H2,1H3,(H,27,28)
InChIKeyXEAHLYBDXZRXRA-UHFFFAOYSA-N
XLogP4.39
TPSA98.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.39
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

5,5-Difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 91149685
5,5-Difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-1-yl)nonanoic acid
CID 91169567
(Z,3S)-10-methylidene-12-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)-5-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]dodec-11-enoic acid
CID 145142564
(Z)-10-methylidene-12-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)-5-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]dodec-11-enoic acid
CID 145142572
3-(2-Methyl-pyrimidin-5-yl)-10-(1,4,5,6-tetrahydro-pyrimidin-2-ylamino)-decanoic acid
CID 9947046
(3S)-9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 9968744
(3R)-3-(2-methylpyrimidin-5-yl)-10-oxo-10-(1,4,5,6-tetrahydropyrimidin-2-ylamino)decanoic acid
CID 9969732
(3S)-3-(2-methylpyrimidin-5-yl)-10-oxo-10-(1,4,5,6-tetrahydropyrimidin-2-ylamino)decanoic acid
CID 9969733
9-(2,6-Diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 10109055
(3R)-9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 10109056
3-(2-Methylpyrimidin-5-yl)-10-oxo-10-(1,4,5,6-tetrahydropyrimidin-2-ylamino)decanoic acid
CID 10110005
10-(4,6-Diazaspiro[2.5]oct-5-en-5-ylamino)-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid
CID 20622470

Frequently Asked Questions

What is the IUPAC name of 9-(1-hydroxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid?
The IUPAC name of 9-(1-hydroxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid (CID 59886878) is 9-(1-hydroxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid.
What is the SMILES notation for 9-(1-hydroxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid?
The canonical SMILES for 9-(1-hydroxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid is Cc1ncc(C(CCCCCCC2=CC=C3CCCN=C3N2O)CC(=O)O)cn1.
What is the InChIKey of 9-(1-hydroxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid?
The InChIKey is XEAHLYBDXZRXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-16-24-14-19(15-25-16)18(13-21(27)28)7-4-2-3-5-9-20-11-10-17-8-6-12-23-22(17)26(20)29/h10-11,14-15,18,29H,2-9,12-13H2,1H3,(H,27,28).
What are the key properties of 9-(1-hydroxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid?
9-(1-hydroxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid has a molecular weight of 398.51 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-hydroxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid is sourced from PubChem (CID 59886878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).