methyl N-[4-[3-[[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-[1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate

C32H32ClN9O5 — CID 88983208

About methyl N-[4-[3-[[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-[1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate

methyl N-[4-[3-[[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-[1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate (PubChem CID 88983208) has the molecular formula C32H32ClN9O5 and a molecular weight of 658.12 g/mol. Its IUPAC name is methyl N-[4-[3-[[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-[1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[3-[[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-[1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate
• PubChem CID: 88983208
• Molecular Formula: C32H32ClN9O5
• Molecular Weight: 658.12 g/mol
• Exact Mass: 657.22
• IUPAC Name: methyl N-[4-[3-[[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-[1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cc(C(NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C3CCCN(C(=O)C4CC4)C3)n[nH]c2=O)cc1
• InChI: InChI=1S/C32H32ClN9O5/c1-47-32(46)35-24-10-6-19(7-11-24)25-16-26(37-38-30(25)44)29(22-3-2-14-41(17-22)31(45)20-4-5-20)36-28(43)13-8-21-15-23(33)9-12-27(21)42-18-34-39-40-42/h6-13,15-16,18,20,22,29H,2-5,14,17H2,1H3,(H,35,46)(H,36,43)(H,38,44)/b13-8+
• InChIKey: AIMWYFVTDHJXDG-MDWZMJQESA-N
• XLogP: 3.76
• TPSA: 177.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.12
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-[[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-[1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[3-[[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-[1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate (CID 88983208) is methyl N-[4-[3-[[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-[1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[3-[[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-[1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[3-[[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-[1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cc(C(NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C3CCCN(C(=O)C4CC4)C3)n[nH]c2=O)cc1.

What is the InChIKey of methyl N-[4-[3-[[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-[1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?

The InChIKey is AIMWYFVTDHJXDG-MDWZMJQESA-N. The full InChI is InChI=1S/C32H32ClN9O5/c1-47-32(46)35-24-10-6-19(7-11-24)25-16-26(37-38-30(25)44)29(22-3-2-14-41(17-22)31(45)20-4-5-20)36-28(43)13-8-21-15-23(33)9-12-27(21)42-18-34-39-40-42/h6-13,15-16,18,20,22,29H,2-5,14,17H2,1H3,(H,35,46)(H,36,43)(H,38,44)/b13-8+.

What are the key properties of methyl N-[4-[3-[[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-[1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?

methyl N-[4-[3-[[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-[1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate has a molecular weight of 658.12 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[3-[[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-[1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate is sourced from PubChem (CID 88983208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).