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

C30H25ClN8O4 — CID 66698701

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

[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-methoxypyridazin-4-yl]phenyl]carbamic acid (PubChem CID 66698701) has the molecular formula C30H25ClN8O4 and a molecular weight of 597.04 g/mol. Its IUPAC name is [4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-methoxypyridazin-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-methoxypyridazin-4-yl]phenyl]carbamic acid
• PubChem CID: 66698701
• Molecular Formula: C30H25ClN8O4
• Molecular Weight: 597.04 g/mol
• Exact Mass: 596.17
• IUPAC Name: [4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-methoxypyridazin-4-yl]phenyl]carbamic acid
• SMILES: COc1nnc(C(Cc2ccccc2)NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)cc1-c1ccc(NC(=O)O)cc1
• InChI: InChI=1S/C30H25ClN8O4/c1-43-29-24(20-7-11-23(12-8-20)33-30(41)42)17-26(35-36-29)25(15-19-5-3-2-4-6-19)34-28(40)14-9-21-16-22(31)10-13-27(21)39-18-32-37-38-39/h2-14,16-18,25,33H,15H2,1H3,(H,34,40)(H,41,42)
• InChIKey: FSDYCEBWRJORLN-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 157.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.04
LogP ≤ 5	4.98
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-methoxypyridazin-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-methoxypyridazin-4-yl]phenyl]carbamic acid (CID 66698701) is [4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-methoxypyridazin-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-methoxypyridazin-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-methoxypyridazin-4-yl]phenyl]carbamic acid is COc1nnc(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-methoxypyridazin-4-yl]phenyl]carbamic acid?

The InChIKey is FSDYCEBWRJORLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN8O4/c1-43-29-24(20-7-11-23(12-8-20)33-30(41)42)17-26(35-36-29)25(15-19-5-3-2-4-6-19)34-28(40)14-9-21-16-22(31)10-13-27(21)39-18-32-37-38-39/h2-14,16-18,25,33H,15H2,1H3,(H,34,40)(H,41,42).

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

[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-methoxypyridazin-4-yl]phenyl]carbamic acid has a molecular weight of 597.04 g/mol, XLogP of 4.98, 10 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-methoxypyridazin-4-yl]phenyl]carbamic acid is sourced from PubChem (CID 66698701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).