4-[[2-[5-[2-(aminomethyl)-5-chlorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid

C26H26ClN3O4 — CID 118548595

IUPAC4-[[2-[5-[2-(aminomethyl)-5-chlorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid
SMILESCc1cc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3CN)c[n+]2[O-])ccc1C(=O)O
InChIInChI=1S/C26H26ClN3O4/c1-15-10-20(7-8-21(15)26(32)33)29-25(31)23(11-16-2-3-16)24-9-5-18(14-30(24)34)22-12-19(27)6-4-17(22)13-28/h4-10,12,14,16,23H,2-3,11,13,28H2,1H3,(H,29,31)(H,32,33)
InChIKeyQSZKXVHBSZWLCV-UHFFFAOYSA-N
MW479.96 g/mol
LogP4.63
Rot. Bonds8

About 4-[[2-[5-[2-(aminomethyl)-5-chlorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid

4-[[2-[5-[2-(aminomethyl)-5-chlorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid (PubChem CID 118548595) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is 4-[[2-[5-[2-(aminomethyl)-5-chlorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[2-[5-[2-(aminomethyl)-5-chlorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid
PubChem CID118548595
Molecular FormulaC26H26ClN3O4
Molecular Weight479.96 g/mol
Exact Mass479.16
IUPAC Name4-[[2-[5-[2-(aminomethyl)-5-chlorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid
SMILESCc1cc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3CN)c[n+]2[O-])ccc1C(=O)O
InChIInChI=1S/C26H26ClN3O4/c1-15-10-20(7-8-21(15)26(32)33)29-25(31)23(11-16-2-3-16)24-9-5-18(14-30(24)34)22-12-19(27)6-4-17(22)13-28/h4-10,12,14,16,23H,2-3,11,13,28H2,1H3,(H,29,31)(H,32,33)
InChIKeyQSZKXVHBSZWLCV-UHFFFAOYSA-N
XLogP4.63
TPSA119.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[5-(5-chloro-2-hydrazinylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid
CID 144970043
N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide
CID 130210445
4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]-2-fluorobenzoic acid
CID 134261966
4-[[(2R)-2-[5-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
CID 134261902
4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
CID 144970061
4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid
CID 134261995
4-[[2-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
CID 144970071
4-[[2-[5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
CID 144970070
4-[[(4Z,6E)-6-[2-(aminomethyl)-5-chlorophenyl]-2-(cyclopropylmethyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid
CID 130220168
4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-cyclopropyl-2-oxobutyl]-2-fluorobenzoic acid
CID 159361024
ethyl 4-[[2-[5-(5-chloro-2-pyridin-2-ylphenyl)-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoate
CID 130202659
4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2,2-difluorocyclopropyl)propanoyl]amino]benzoic acid
CID 134261971

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-[2-(aminomethyl)-5-chlorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid?
The IUPAC name of 4-[[2-[5-[2-(aminomethyl)-5-chlorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid (CID 118548595) is 4-[[2-[5-[2-(aminomethyl)-5-chlorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[2-[5-[2-(aminomethyl)-5-chlorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[[2-[5-[2-(aminomethyl)-5-chlorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid is Cc1cc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3CN)c[n+]2[O-])ccc1C(=O)O.
What is the InChIKey of 4-[[2-[5-[2-(aminomethyl)-5-chlorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid?
The InChIKey is QSZKXVHBSZWLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c1-15-10-20(7-8-21(15)26(32)33)29-25(31)23(11-16-2-3-16)24-9-5-18(14-30(24)34)22-12-19(27)6-4-17(22)13-28/h4-10,12,14,16,23H,2-3,11,13,28H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 4-[[2-[5-[2-(aminomethyl)-5-chlorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid?
4-[[2-[5-[2-(aminomethyl)-5-chlorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid has a molecular weight of 479.96 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-[2-(aminomethyl)-5-chlorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 118548595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).