2-[(1-phenylazet-1-ium-2-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid

C26H31N4O4+ — CID 171833006

IUPAC2-[(1-phenylazet-1-ium-2-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
SMILESO=C(NC(CCOCCCCc1ccc2c(n1)NCCC2)C(=O)O)C1=CC=[N+]1c1ccccc1
InChIInChI=1S/C26H30N4O4/c31-25(23-13-16-30(23)21-9-2-1-3-10-21)29-22(26(32)33)14-18-34-17-5-4-8-20-12-11-19-7-6-15-27-24(19)28-20/h1-3,9-13,16,22H,4-8,14-15,17-18H2,(H2-,27,28,29,31,32,33)/p+1
InChIKeyZOOUKOGBMJZOFV-UHFFFAOYSA-O
MW463.56 g/mol
LogP3.05
Rot. Bonds12

About 2-[(1-phenylazet-1-ium-2-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid

2-[(1-phenylazet-1-ium-2-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid (PubChem CID 171833006) has the molecular formula C26H31N4O4+ and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[(1-phenylazet-1-ium-2-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid.

Molecular Properties

Compound Name2-[(1-phenylazet-1-ium-2-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
PubChem CID171833006
Molecular FormulaC26H31N4O4+
Molecular Weight463.56 g/mol
Exact Mass463.23
IUPAC Name2-[(1-phenylazet-1-ium-2-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
SMILESO=C(NC(CCOCCCCc1ccc2c(n1)NCCC2)C(=O)O)C1=CC=[N+]1c1ccccc1
InChIInChI=1S/C26H30N4O4/c31-25(23-13-16-30(23)21-9-2-1-3-10-21)29-22(26(32)33)14-18-34-17-5-4-8-20-12-11-19-7-6-15-27-24(19)28-20/h1-3,9-13,16,22H,4-8,14-15,17-18H2,(H2-,27,28,29,31,32,33)/p+1
InChIKeyZOOUKOGBMJZOFV-UHFFFAOYSA-O
XLogP3.05
TPSA103.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 146462788
(2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 146462629
2-[[(Z)-2-anilino-4-(methylamino)but-2-enoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 174336730
(2R)-2-[(2,4-dichloro-6-fluorobenzoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 162483569
[1-carboxy-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]propyl]azanide;yttrium
CID 171833196
N-[2-hydroxy-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]acetamide
CID 174333314
2-[[1-(6-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 171832947
2-[(2-phenylcyclohexene-1-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483404
2-[(2-chloro-3-fluorobenzoyl)amino]-5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pentanoic acid
CID 146462785
2-[[1-(5-cyano-3-pyridinyl)cyclopropanecarbonyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 171833257
(2S)-2-[[2-(2-chloro-5-fluoro-3-pyridinyl)-2-methylpropanoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 171832890
2-[(1-methylindazole-4-carbonyl)amino]-6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]hexanoic acid
CID 146462298

Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenylazet-1-ium-2-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?
The IUPAC name of 2-[(1-phenylazet-1-ium-2-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid (CID 171833006) is 2-[(1-phenylazet-1-ium-2-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid.
What is the SMILES notation for 2-[(1-phenylazet-1-ium-2-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?
The canonical SMILES for 2-[(1-phenylazet-1-ium-2-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid is O=C(NC(CCOCCCCc1ccc2c(n1)NCCC2)C(=O)O)C1=CC=[N+]1c1ccccc1.
What is the InChIKey of 2-[(1-phenylazet-1-ium-2-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?
The InChIKey is ZOOUKOGBMJZOFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H30N4O4/c31-25(23-13-16-30(23)21-9-2-1-3-10-21)29-22(26(32)33)14-18-34-17-5-4-8-20-12-11-19-7-6-15-27-24(19)28-20/h1-3,9-13,16,22H,4-8,14-15,17-18H2,(H2-,27,28,29,31,32,33)/p+1.
What are the key properties of 2-[(1-phenylazet-1-ium-2-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?
2-[(1-phenylazet-1-ium-2-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid has a molecular weight of 463.56 g/mol, XLogP of 3.05, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenylazet-1-ium-2-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid is sourced from PubChem (CID 171833006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).