4-[2-(2-methylpentoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

C24H41N3O3 — CID 178062199

IUPAC4-[2-(2-methylpentoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESCCCC(C)COCCN(CCCCc1ccc2c(n1)NCCC2)CCCC(=O)O
InChIInChI=1S/C24H41N3O3/c1-3-8-20(2)19-30-18-17-27(16-7-11-23(28)29)15-5-4-10-22-13-12-21-9-6-14-25-24(21)26-22/h12-13,20H,3-11,14-19H2,1-2H3,(H,25,26)(H,28,29)
InChIKeySIIWBQHVBIKIAA-UHFFFAOYSA-N
MW419.61 g/mol
LogP4.38
Rot. Bonds16

About 4-[2-(2-methylpentoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

4-[2-(2-methylpentoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 178062199) has the molecular formula C24H41N3O3 and a molecular weight of 419.61 g/mol. Its IUPAC name is 4-[2-(2-methylpentoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[2-(2-methylpentoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
PubChem CID178062199
Molecular FormulaC24H41N3O3
Molecular Weight419.61 g/mol
Exact Mass419.31
IUPAC Name4-[2-(2-methylpentoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESCCCC(C)COCCN(CCCCc1ccc2c(n1)NCCC2)CCCC(=O)O
InChIInChI=1S/C24H41N3O3/c1-3-8-20(2)19-30-18-17-27(16-7-11-23(28)29)15-5-4-10-22-13-12-21-9-6-14-25-24(21)26-22/h12-13,20H,3-11,14-19H2,1-2H3,(H,25,26)(H,28,29)
InChIKeySIIWBQHVBIKIAA-UHFFFAOYSA-N
XLogP4.38
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-(2-methylpropoxy)ethoxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;quinazolin-4-amine
CID 178062169
2-acetamido-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane
CID 176962151
2-acetamido-4-[2-propan-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane
CID 176962818
4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride
CID 169448886
4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrrolidine-1-carbonylamino)butanoic acid;methoxymethane
CID 176962391
4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139467801
(3R)-1-N-(2-methoxyethyl)-1-N-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]pentane-1,3-diamine
CID 155277721
(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
CID 139463617
methyl (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoate
CID 151277281
tert-butyl 2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
CID 139473961
(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 139463549
(2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139464211

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylpentoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The IUPAC name of 4-[2-(2-methylpentoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 178062199) is 4-[2-(2-methylpentoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.
What is the SMILES notation for 4-[2-(2-methylpentoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The canonical SMILES for 4-[2-(2-methylpentoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is CCCC(C)COCCN(CCCCc1ccc2c(n1)NCCC2)CCCC(=O)O.
What is the InChIKey of 4-[2-(2-methylpentoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The InChIKey is SIIWBQHVBIKIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O3/c1-3-8-20(2)19-30-18-17-27(16-7-11-23(28)29)15-5-4-10-22-13-12-21-9-6-14-25-24(21)26-22/h12-13,20H,3-11,14-19H2,1-2H3,(H,25,26)(H,28,29).
What are the key properties of 4-[2-(2-methylpentoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
4-[2-(2-methylpentoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 419.61 g/mol, XLogP of 4.38, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylpentoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 178062199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).