methyl 2-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate

C27H24ClN9O3 — CID 68737656

About methyl 2-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate

methyl 2-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate (PubChem CID 68737656) has the molecular formula C27H24ClN9O3 and a molecular weight of 558.00 g/mol. Its IUPAC name is methyl 2-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate
• PubChem CID: 68737656
• Molecular Formula: C27H24ClN9O3
• Molecular Weight: 558.00 g/mol
• Exact Mass: 557.17
• IUPAC Name: methyl 2-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate
• SMILES: COC(=O)c1ccn2nc(NCC(Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nc2c1
• InChI: InChI=1S/C27H24ClN9O3/c1-40-26(39)20-11-12-36-24(15-20)32-27(33-36)29-16-22(13-18-5-3-2-4-6-18)31-25(38)10-7-19-14-21(28)8-9-23(19)37-17-30-34-35-37/h2-12,14-15,17,22H,13,16H2,1H3,(H,29,33)(H,31,38)
• InChIKey: JVZKKVYFSXIHST-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 141.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.00
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate?

The IUPAC name of methyl 2-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate (CID 68737656) is methyl 2-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate.

What is the SMILES notation for methyl 2-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate?

The canonical SMILES for methyl 2-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate is COC(=O)c1ccn2nc(NCC(Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nc2c1.

What is the InChIKey of methyl 2-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate?

The InChIKey is JVZKKVYFSXIHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN9O3/c1-40-26(39)20-11-12-36-24(15-20)32-27(33-36)29-16-22(13-18-5-3-2-4-6-18)31-25(38)10-7-19-14-21(28)8-9-23(19)37-17-30-34-35-37/h2-12,14-15,17,22H,13,16H2,1H3,(H,29,33)(H,31,38).

What are the key properties of methyl 2-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate?

methyl 2-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate has a molecular weight of 558.00 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-3-phenylpropyl]amino]-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate is sourced from PubChem (CID 68737656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).