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

C31H33ClN10O5 — CID 66698667

About methyl N-[4-[3-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-[1-(methylcarbamoyl)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-(methylcarbamoyl)piperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate (PubChem CID 66698667) has the molecular formula C31H33ClN10O5 and a molecular weight of 661.12 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-(methylcarbamoyl)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-(methylcarbamoyl)piperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate
• PubChem CID: 66698667
• Molecular Formula: C31H33ClN10O5
• Molecular Weight: 661.12 g/mol
• Exact Mass: 660.23
• IUPAC Name: methyl N-[4-[3-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-[1-(methylcarbamoyl)piperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate
• SMILES: CNC(=O)N1CCCC(C[C@H](NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)c2cc(-c3ccc(NC(=O)OC)cc3)c(=O)[nH]n2)C1
• InChI: InChI=1S/C31H33ClN10O5/c1-33-30(45)41-13-3-4-19(17-41)14-25(36-28(43)12-7-21-15-22(32)8-11-27(21)42-18-34-39-40-42)26-16-24(29(44)38-37-26)20-5-9-23(10-6-20)35-31(46)47-2/h5-12,15-16,18-19,25H,3-4,13-14,17H2,1-2H3,(H,33,45)(H,35,46)(H,36,43)(H,38,44)/t19?,25-/m0/s1
• InChIKey: DFLMOFHUOKDNQA-BIAFCPFJSA-N
• XLogP: 3.56
• TPSA: 189.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.12
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
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-(methylcarbamoyl)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-(methylcarbamoyl)piperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate (CID 66698667) is methyl N-[4-[3-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-[1-(methylcarbamoyl)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-(methylcarbamoyl)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-(methylcarbamoyl)piperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate is CNC(=O)N1CCCC(C[C@H](NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)c2cc(-c3ccc(NC(=O)OC)cc3)c(=O)[nH]n2)C1.

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

The InChIKey is DFLMOFHUOKDNQA-BIAFCPFJSA-N. The full InChI is InChI=1S/C31H33ClN10O5/c1-33-30(45)41-13-3-4-19(17-41)14-25(36-28(43)12-7-21-15-22(32)8-11-27(21)42-18-34-39-40-42)26-16-24(29(44)38-37-26)20-5-9-23(10-6-20)35-31(46)47-2/h5-12,15-16,18-19,25H,3-4,13-14,17H2,1-2H3,(H,33,45)(H,35,46)(H,36,43)(H,38,44)/t19?,25-/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-(methylcarbamoyl)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-(methylcarbamoyl)piperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate has a molecular weight of 661.12 g/mol, XLogP of 3.56, 9 rotatable bonds, 4 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-(methylcarbamoyl)piperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate is sourced from PubChem (CID 66698667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).