methyl N-[4-[3-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-[1-(2-methylpropanoyl)piperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate

C33H36ClN9O5 — CID 66698720

About methyl N-[4-[3-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-[1-(2-methylpropanoyl)piperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate

methyl N-[4-[3-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-[1-(2-methylpropanoyl)piperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate (PubChem CID 66698720) has the molecular formula C33H36ClN9O5 and a molecular weight of 674.16 g/mol. Its IUPAC name is methyl N-[4-[3-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-[1-(2-methylpropanoyl)piperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[3-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-[1-(2-methylpropanoyl)piperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate
• PubChem CID: 66698720
• Molecular Formula: C33H36ClN9O5
• Molecular Weight: 674.16 g/mol
• Exact Mass: 673.25
• IUPAC Name: methyl N-[4-[3-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-[1-(2-methylpropanoyl)piperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cc([C@H](CC3CCCN(C(=O)C(C)C)C3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)n[nH]c2=O)cc1
• InChI: InChI=1S/C33H36ClN9O5/c1-20(2)32(46)42-14-4-5-21(18-42)15-27(37-30(44)13-8-23-16-24(34)9-12-29(23)43-19-35-40-41-43)28-17-26(31(45)39-38-28)22-6-10-25(11-7-22)36-33(47)48-3/h6-13,16-17,19-21,27H,4-5,14-15,18H2,1-3H3,(H,36,47)(H,37,44)(H,39,45)/t21?,27-/m0/s1
• InChIKey: DTEIYRUIGCPCOT-YQAGWJQESA-N
• XLogP: 4.40
• TPSA: 177.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.16
LogP ≤ 5	4.40
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-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-[1-(2-methylpropanoyl)piperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[3-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-[1-(2-methylpropanoyl)piperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate (CID 66698720) is methyl N-[4-[3-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-[1-(2-methylpropanoyl)piperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[3-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-[1-(2-methylpropanoyl)piperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[3-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-[1-(2-methylpropanoyl)piperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cc([C@H](CC3CCCN(C(=O)C(C)C)C3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)n[nH]c2=O)cc1.

What is the InChIKey of methyl N-[4-[3-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-[1-(2-methylpropanoyl)piperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?

The InChIKey is DTEIYRUIGCPCOT-YQAGWJQESA-N. The full InChI is InChI=1S/C33H36ClN9O5/c1-20(2)32(46)42-14-4-5-21(18-42)15-27(37-30(44)13-8-23-16-24(34)9-12-29(23)43-19-35-40-41-43)28-17-26(31(45)39-38-28)22-6-10-25(11-7-22)36-33(47)48-3/h6-13,16-17,19-21,27H,4-5,14-15,18H2,1-3H3,(H,36,47)(H,37,44)(H,39,45)/t21?,27-/m0/s1.

What are the key properties of methyl N-[4-[3-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-[1-(2-methylpropanoyl)piperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?

methyl N-[4-[3-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-[1-(2-methylpropanoyl)piperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate has a molecular weight of 674.16 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[3-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-[1-(2-methylpropanoyl)piperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate is sourced from PubChem (CID 66698720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).