methyl 3-[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]piperidine-1-carboxylate

C31H32ClN9O6 — CID 66698526

About methyl 3-[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]piperidine-1-carboxylate

methyl 3-[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]piperidine-1-carboxylate (PubChem CID 66698526) has the molecular formula C31H32ClN9O6 and a molecular weight of 662.11 g/mol. Its IUPAC name is methyl 3-[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 66698526
• Molecular Formula: C31H32ClN9O6
• Molecular Weight: 662.11 g/mol
• Exact Mass: 661.22
• IUPAC Name: methyl 3-[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]piperidine-1-carboxylate
• SMILES: COC(=O)Nc1ccc(-c2cc([C@H](CC3CCCN(C(=O)OC)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n[nH]c2=O)cc1
• InChI: InChI=1S/C31H32ClN9O6/c1-46-30(44)34-23-9-5-20(6-10-23)24-16-26(36-37-29(24)43)25(14-19-4-3-13-40(17-19)31(45)47-2)35-28(42)12-7-21-15-22(32)8-11-27(21)41-18-33-38-39-41/h5-12,15-16,18-19,25H,3-4,13-14,17H2,1-2H3,(H,34,44)(H,35,42)(H,37,43)/b12-7+/t19?,25-/m0/s1
• InChIKey: JPPHADNQTFKUCY-ZNCNBSOOSA-N
• XLogP: 3.98
• TPSA: 186.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.11
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
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 3-[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of methyl 3-[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]piperidine-1-carboxylate (CID 66698526) is methyl 3-[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for methyl 3-[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for methyl 3-[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]piperidine-1-carboxylate is COC(=O)Nc1ccc(-c2cc([C@H](CC3CCCN(C(=O)OC)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n[nH]c2=O)cc1.

What is the InChIKey of methyl 3-[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is JPPHADNQTFKUCY-ZNCNBSOOSA-N. The full InChI is InChI=1S/C31H32ClN9O6/c1-46-30(44)34-23-9-5-20(6-10-23)24-16-26(36-37-29(24)43)25(14-19-4-3-13-40(17-19)31(45)47-2)35-28(42)12-7-21-15-22(32)8-11-27(21)41-18-33-38-39-41/h5-12,15-16,18-19,25H,3-4,13-14,17H2,1-2H3,(H,34,44)(H,35,42)(H,37,43)/b12-7+/t19?,25-/m0/s1.

What are the key properties of methyl 3-[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]piperidine-1-carboxylate?

methyl 3-[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 662.11 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 66698526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).