4-[[2-[5-(5-chloro-2-hydrazinylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid

C26H28ClN4O4+ — CID 144970043

IUPAC4-[[2-[5-(5-chloro-2-hydrazinylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid
SMILESCO[n+]1cc(-c2cc(Cl)ccc2NN)ccc1C(CC1CC1)C(=O)Nc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C26H27ClN4O4/c1-15-11-19(7-8-20(15)26(33)34)29-25(32)22(12-16-3-4-16)24-10-5-17(14-31(24)35-2)21-13-18(27)6-9-23(21)30-28/h5-11,13-14,16,22,30H,3-4,12,28H2,1-2H3,(H-,29,32,33,34)/p+1
InChIKeyRLTSSTBGSLBUAG-UHFFFAOYSA-O
MW495.99 g/mol
LogP4.17
Rot. Bonds9

About 4-[[2-[5-(5-chloro-2-hydrazinylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid

4-[[2-[5-(5-chloro-2-hydrazinylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid (PubChem CID 144970043) has the molecular formula C26H28ClN4O4+ and a molecular weight of 495.99 g/mol. Its IUPAC name is 4-[[2-[5-(5-chloro-2-hydrazinylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[2-[5-(5-chloro-2-hydrazinylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid
PubChem CID144970043
Molecular FormulaC26H28ClN4O4+
Molecular Weight495.99 g/mol
Exact Mass495.18
IUPAC Name4-[[2-[5-(5-chloro-2-hydrazinylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid
SMILESCO[n+]1cc(-c2cc(Cl)ccc2NN)ccc1C(CC1CC1)C(=O)Nc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C26H27ClN4O4/c1-15-11-19(7-8-20(15)26(33)34)29-25(32)22(12-16-3-4-16)24-10-5-17(14-31(24)35-2)21-13-18(27)6-9-23(21)30-28/h5-11,13-14,16,22,30H,3-4,12,28H2,1-2H3,(H-,29,32,33,34)/p+1
InChIKeyRLTSSTBGSLBUAG-UHFFFAOYSA-O
XLogP4.17
TPSA117.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[5-[2-(aminomethyl)-5-chlorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid
CID 118548595
4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
CID 144970061
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-(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-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]-2-fluorobenzoic acid
CID 134261966
5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid
CID 61182658
ethyl 4-[[2-[5-(5-chloro-2-pyridin-2-ylphenyl)-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoate
CID 130202659
4-[(3-amino-2-methoxypropanoyl)amino]-2-methylbenzoic acid
CID 114145069
methyl N-[4-[2-[1-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate
CID 118859604
4-[(2-amino-4-methoxybutanoyl)amino]-2-methylbenzoic acid
CID 62476287
4-[[2-[5-(3-chloro-6-cyano-2-fluorophenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid;ethane
CID 144970083

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-(5-chloro-2-hydrazinylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid?
The IUPAC name of 4-[[2-[5-(5-chloro-2-hydrazinylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid (CID 144970043) is 4-[[2-[5-(5-chloro-2-hydrazinylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[2-[5-(5-chloro-2-hydrazinylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[[2-[5-(5-chloro-2-hydrazinylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid is CO[n+]1cc(-c2cc(Cl)ccc2NN)ccc1C(CC1CC1)C(=O)Nc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-[[2-[5-(5-chloro-2-hydrazinylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid?
The InChIKey is RLTSSTBGSLBUAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27ClN4O4/c1-15-11-19(7-8-20(15)26(33)34)29-25(32)22(12-16-3-4-16)24-10-5-17(14-31(24)35-2)21-13-18(27)6-9-23(21)30-28/h5-11,13-14,16,22,30H,3-4,12,28H2,1-2H3,(H-,29,32,33,34)/p+1.
What are the key properties of 4-[[2-[5-(5-chloro-2-hydrazinylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid?
4-[[2-[5-(5-chloro-2-hydrazinylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid has a molecular weight of 495.99 g/mol, XLogP of 4.17, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-(5-chloro-2-hydrazinylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 144970043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).