methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-2-methyl-3-oxopyridazin-4-yl]phenyl]acetate

C32H28ClN7O4 — CID 58116723

About methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-2-methyl-3-oxopyridazin-4-yl]phenyl]acetate

methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-2-methyl-3-oxopyridazin-4-yl]phenyl]acetate (PubChem CID 58116723) has the molecular formula C32H28ClN7O4 and a molecular weight of 610.07 g/mol. Its IUPAC name is methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-2-methyl-3-oxopyridazin-4-yl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-2-methyl-3-oxopyridazin-4-yl]phenyl]acetate
• PubChem CID: 58116723
• Molecular Formula: C32H28ClN7O4
• Molecular Weight: 610.07 g/mol
• Exact Mass: 609.19
• IUPAC Name: methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-2-methyl-3-oxopyridazin-4-yl]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nn(C)c2=O)cc1
• InChI: InChI=1S/C32H28ClN7O4/c1-39-32(43)26(23-10-8-22(9-11-23)17-31(42)44-2)19-28(36-39)27(16-21-6-4-3-5-7-21)35-30(41)15-12-24-18-25(33)13-14-29(24)40-20-34-37-38-40/h3-15,18-20,27H,16-17H2,1-2H3,(H,35,41)/b15-12+/t27-/m0/s1
• InChIKey: IFLFFSNMUDNVRR-RHHPEKOXSA-N
• XLogP: 3.91
• TPSA: 133.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.07
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
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 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-2-methyl-3-oxopyridazin-4-yl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-2-methyl-3-oxopyridazin-4-yl]phenyl]acetate (CID 58116723) is methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-2-methyl-3-oxopyridazin-4-yl]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-2-methyl-3-oxopyridazin-4-yl]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-2-methyl-3-oxopyridazin-4-yl]phenyl]acetate is COC(=O)Cc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nn(C)c2=O)cc1.

What is the InChIKey of methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-2-methyl-3-oxopyridazin-4-yl]phenyl]acetate?

The InChIKey is IFLFFSNMUDNVRR-RHHPEKOXSA-N. The full InChI is InChI=1S/C32H28ClN7O4/c1-39-32(43)26(23-10-8-22(9-11-23)17-31(42)44-2)19-28(36-39)27(16-21-6-4-3-5-7-21)35-30(41)15-12-24-18-25(33)13-14-29(24)40-20-34-37-38-40/h3-15,18-20,27H,16-17H2,1-2H3,(H,35,41)/b15-12+/t27-/m0/s1.

What are the key properties of methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-2-methyl-3-oxopyridazin-4-yl]phenyl]acetate?

methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-2-methyl-3-oxopyridazin-4-yl]phenyl]acetate has a molecular weight of 610.07 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-2-methyl-3-oxopyridazin-4-yl]phenyl]acetate is sourced from PubChem (CID 58116723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).