4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride

C12H19Cl3N2O2 — CID 169448886

IUPAC4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride
SMILESCl.Cl.Cl.O=C(O)CCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C12H16N2O2.3ClH/c15-11(16)5-1-4-10-7-6-9-3-2-8-13-12(9)14-10;;;/h6-7H,1-5,8H2,(H,13,14)(H,15,16);3*1H
InChIKeyTZZIHCWRJJDSGL-UHFFFAOYSA-N
MW329.66 g/mol
LogP3.11
Rot. Bonds4

About 4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride

4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride (PubChem CID 169448886) has the molecular formula C12H19Cl3N2O2 and a molecular weight of 329.66 g/mol. Its IUPAC name is 4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride.

Molecular Properties

Compound Name4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride
PubChem CID169448886
Molecular FormulaC12H19Cl3N2O2
Molecular Weight329.66 g/mol
Exact Mass328.05
IUPAC Name4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride
SMILESCl.Cl.Cl.O=C(O)CCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C12H16N2O2.3ClH/c15-11(16)5-1-4-10-7-6-9-3-2-8-13-12(9)14-10;;;/h6-7H,1-5,8H2,(H,13,14)(H,15,16);3*1H
InChIKeyTZZIHCWRJJDSGL-UHFFFAOYSA-N
XLogP3.11
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.66
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139467801
2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetic acid
CID 22570252
3-hydroxy-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 90338346
1H-pyridin-2-one;4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
CID 142916378
2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanamine;dihydrochloride
CID 22678213
benzene;3-(methylamino)propanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 165121942
3-[[2-[propyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]amino]acetyl]amino]propanoic acid
CID 142005376
3-[acetyl-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
CID 134514783
3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 75002097
4-phenyl-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 10279630
2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)ethanol
CID 21054357
2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]azetidin-1-yl]acetic acid
CID 135312475

Frequently Asked Questions

What is the IUPAC name of 4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride?
The IUPAC name of 4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride (CID 169448886) is 4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride.
What is the SMILES notation for 4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride?
The canonical SMILES for 4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride is Cl.Cl.Cl.O=C(O)CCCc1ccc2c(n1)NCCC2.
What is the InChIKey of 4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride?
The InChIKey is TZZIHCWRJJDSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2.3ClH/c15-11(16)5-1-4-10-7-6-9-3-2-8-13-12(9)14-10;;;/h6-7H,1-5,8H2,(H,13,14)(H,15,16);3*1H.
What are the key properties of 4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride?
4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride has a molecular weight of 329.66 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride is sourced from PubChem (CID 169448886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).