(3S)-3-(2-methylpyrimidin-5-yl)-9-(1,8-naphthyridin-2-yl)nonanoic acid

C22H26N4O2 — CID 59886896

IUPAC(3S)-3-(2-methylpyrimidin-5-yl)-9-(1,8-naphthyridin-2-yl)nonanoic acid
SMILESCc1ncc([C@@H](CCCCCCc2ccc3cccnc3n2)CC(=O)O)cn1
InChIInChI=1S/C22H26N4O2/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/h6,8,10-12,14-15,18H,2-5,7,9,13H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeyCINWOFULQPVZSC-SFHVURJKSA-N
MW378.48 g/mol
LogP4.48
Rot. Bonds10

About (3S)-3-(2-methylpyrimidin-5-yl)-9-(1,8-naphthyridin-2-yl)nonanoic acid

(3S)-3-(2-methylpyrimidin-5-yl)-9-(1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 59886896) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (3S)-3-(2-methylpyrimidin-5-yl)-9-(1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-methylpyrimidin-5-yl)-9-(1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID59886896
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name(3S)-3-(2-methylpyrimidin-5-yl)-9-(1,8-naphthyridin-2-yl)nonanoic acid
SMILESCc1ncc([C@@H](CCCCCCc2ccc3cccnc3n2)CC(=O)O)cn1
InChIInChI=1S/C22H26N4O2/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/h6,8,10-12,14-15,18H,2-5,7,9,13H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeyCINWOFULQPVZSC-SFHVURJKSA-N
XLogP4.48
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methylpyrimidin-5-yl)-9-(1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of (3S)-3-(2-methylpyrimidin-5-yl)-9-(1,8-naphthyridin-2-yl)nonanoic acid (CID 59886896) is (3S)-3-(2-methylpyrimidin-5-yl)-9-(1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for (3S)-3-(2-methylpyrimidin-5-yl)-9-(1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for (3S)-3-(2-methylpyrimidin-5-yl)-9-(1,8-naphthyridin-2-yl)nonanoic acid is Cc1ncc([C@@H](CCCCCCc2ccc3cccnc3n2)CC(=O)O)cn1.
What is the InChIKey of (3S)-3-(2-methylpyrimidin-5-yl)-9-(1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is CINWOFULQPVZSC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N4O2/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/h6,8,10-12,14-15,18H,2-5,7,9,13H2,1H3,(H,27,28)/t18-/m0/s1.
What are the key properties of (3S)-3-(2-methylpyrimidin-5-yl)-9-(1,8-naphthyridin-2-yl)nonanoic acid?
(3S)-3-(2-methylpyrimidin-5-yl)-9-(1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 378.48 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methylpyrimidin-5-yl)-9-(1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 59886896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).