[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamic acid

C31H27ClN8O4 — CID 66698498

About [4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamic acid

[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamic acid (PubChem CID 66698498) has the molecular formula C31H27ClN8O4 and a molecular weight of 611.06 g/mol. Its IUPAC name is [4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamic acid
• PubChem CID: 66698498
• Molecular Formula: C31H27ClN8O4
• Molecular Weight: 611.06 g/mol
• Exact Mass: 610.18
• IUPAC Name: [4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamic acid
• SMILES: CCOc1nnc(C(Cc2ccccc2)NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)cc1-c1ccc(NC(=O)O)cc1
• InChI: InChI=1S/C31H27ClN8O4/c1-2-44-30-25(21-8-12-24(13-9-21)34-31(42)43)18-27(36-37-30)26(16-20-6-4-3-5-7-20)35-29(41)15-10-22-17-23(32)11-14-28(22)40-19-33-38-39-40/h3-15,17-19,26,34H,2,16H2,1H3,(H,35,41)(H,42,43)
• InChIKey: MODALMPEOJJMBW-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 157.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.06
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamic acid?

The IUPAC name of [4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamic acid (CID 66698498) is [4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamic acid.

What is the SMILES notation for [4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamic acid?

The canonical SMILES for [4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamic acid is CCOc1nnc(C(Cc2ccccc2)NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)cc1-c1ccc(NC(=O)O)cc1.

What is the InChIKey of [4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamic acid?

The InChIKey is MODALMPEOJJMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN8O4/c1-2-44-30-25(21-8-12-24(13-9-21)34-31(42)43)18-27(36-37-30)26(16-20-6-4-3-5-7-20)35-29(41)15-10-22-17-23(32)11-14-28(22)40-19-33-38-39-40/h3-15,17-19,26,34H,2,16H2,1H3,(H,35,41)(H,42,43).

What are the key properties of [4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamic acid?

[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamic acid has a molecular weight of 611.06 g/mol, XLogP of 5.37, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-ethoxypyridazin-4-yl]phenyl]carbamic acid is sourced from PubChem (CID 66698498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).