4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid;6-imidazol-1-ylpyridazine-3-carbaldehyde

C34H31ClN10O6 — CID 162752019

IUPAC4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid;6-imidazol-1-ylpyridazine-3-carbaldehyde
SMILESO=Cc1ccc(-n2ccnc2)nn1.[H]/N=C(/C=C\C(=N\[H])n1ccnc1)C(=O)Nc1cc(CCCc2cc(NC)c(C(=O)O)cc2Cl)ccc1C(=O)O
InChIInChI=1S/C26H25ClN6O5.C8H6N4O/c1-30-21-12-16(19(27)13-18(21)26(37)38)4-2-3-15-5-6-17(25(35)36)22(11-15)32-24(34)20(28)7-8-23(29)33-10-9-31-14-33;13-5-7-1-2-8(11-10-7)12-4-3-9-6-12/h5-14,28-30H,2-4H2,1H3,(H,32,34)(H,35,36)(H,37,38);1-6H/b8-7-,28-20-,29-23-;
InChIKeyUPESBDARYPHSGN-KVHHZEBGSA-N
MW711.14 g/mol
LogP4.66
Rot. Bonds13

About 4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid;6-imidazol-1-ylpyridazine-3-carbaldehyde

4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid;6-imidazol-1-ylpyridazine-3-carbaldehyde (PubChem CID 162752019) has the molecular formula C34H31ClN10O6 and a molecular weight of 711.14 g/mol. Its IUPAC name is 4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid;6-imidazol-1-ylpyridazine-3-carbaldehyde.

Molecular Properties

Compound Name4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid;6-imidazol-1-ylpyridazine-3-carbaldehyde
PubChem CID162752019
Molecular FormulaC34H31ClN10O6
Molecular Weight711.14 g/mol
Exact Mass710.21
IUPAC Name4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid;6-imidazol-1-ylpyridazine-3-carbaldehyde
SMILESO=Cc1ccc(-n2ccnc2)nn1.[H]/N=C(/C=C\C(=N\[H])n1ccnc1)C(=O)Nc1cc(CCCc2cc(NC)c(C(=O)O)cc2Cl)ccc1C(=O)O
InChIInChI=1S/C26H25ClN6O5.C8H6N4O/c1-30-21-12-16(19(27)13-18(21)26(37)38)4-2-3-15-5-6-17(25(35)36)22(11-15)32-24(34)20(28)7-8-23(29)33-10-9-31-14-33;13-5-7-1-2-8(11-10-7)12-4-3-9-6-12/h5-14,28-30H,2-4H2,1H3,(H,32,34)(H,35,36)(H,37,38);1-6H/b8-7-,28-20-,29-23-;
InChIKeyUPESBDARYPHSGN-KVHHZEBGSA-N
XLogP4.66
TPSA241.92 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.14
LogP ≤ 54.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid;6-imidazol-1-ylpyridazine-3-carbaldehyde with MolForge

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Related Compounds

5-Fluoro-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 162752048
4-[3-[4-Ethoxycarbonyl-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 162752313
4-Fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid
CID 162752337
5-Fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 162752389
4-[3-[3-Carboxy-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013211
4-[3-[4-Carboxy-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013212
4-[2-[[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl]prop-2-enyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013243
4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid
CID 167013251
4-[4-[4-Carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]butyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013269
5-[4-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013357
4-[3-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013369
4-[2-[[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013402

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid;6-imidazol-1-ylpyridazine-3-carbaldehyde?
The IUPAC name of 4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid;6-imidazol-1-ylpyridazine-3-carbaldehyde (CID 162752019) is 4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid;6-imidazol-1-ylpyridazine-3-carbaldehyde.
What is the SMILES notation for 4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid;6-imidazol-1-ylpyridazine-3-carbaldehyde?
The canonical SMILES for 4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid;6-imidazol-1-ylpyridazine-3-carbaldehyde is O=Cc1ccc(-n2ccnc2)nn1.[H]/N=C(/C=C\C(=N\[H])n1ccnc1)C(=O)Nc1cc(CCCc2cc(NC)c(C(=O)O)cc2Cl)ccc1C(=O)O.
What is the InChIKey of 4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid;6-imidazol-1-ylpyridazine-3-carbaldehyde?
The InChIKey is UPESBDARYPHSGN-KVHHZEBGSA-N. The full InChI is InChI=1S/C26H25ClN6O5.C8H6N4O/c1-30-21-12-16(19(27)13-18(21)26(37)38)4-2-3-15-5-6-17(25(35)36)22(11-15)32-24(34)20(28)7-8-23(29)33-10-9-31-14-33;13-5-7-1-2-8(11-10-7)12-4-3-9-6-12/h5-14,28-30H,2-4H2,1H3,(H,32,34)(H,35,36)(H,37,38);1-6H/b8-7-,28-20-,29-23-;.
What are the key properties of 4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid;6-imidazol-1-ylpyridazine-3-carbaldehyde?
4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid;6-imidazol-1-ylpyridazine-3-carbaldehyde has a molecular weight of 711.14 g/mol, XLogP of 4.66, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-carboxy-3-[[(Z)-5-imidazol-1-yl-2,5-diiminopent-3-enoyl]amino]phenyl]propyl]-5-chloro-2-(methylamino)benzoic acid;6-imidazol-1-ylpyridazine-3-carbaldehyde is sourced from PubChem (CID 162752019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).