[4-[5-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-6-methylpyridazin-3-yl]phenyl] carbamate

C30H25ClN8O3 — CID 68642014

About [4-[5-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-6-methylpyridazin-3-yl]phenyl] carbamate

[4-[5-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-6-methylpyridazin-3-yl]phenyl] carbamate (PubChem CID 68642014) has the molecular formula C30H25ClN8O3 and a molecular weight of 581.04 g/mol. Its IUPAC name is [4-[5-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-6-methylpyridazin-3-yl]phenyl] carbamate.

Molecular Properties

• Compound Name: [4-[5-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-6-methylpyridazin-3-yl]phenyl] carbamate
• PubChem CID: 68642014
• Molecular Formula: C30H25ClN8O3
• Molecular Weight: 581.04 g/mol
• Exact Mass: 580.17
• IUPAC Name: [4-[5-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-6-methylpyridazin-3-yl]phenyl] carbamate
• SMILES: Cc1nnc(-c2ccc(OC(N)=O)cc2)cc1C(Cc1ccccc1)NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1
• InChI: InChI=1S/C30H25ClN8O3/c1-19-25(17-26(36-35-19)21-7-11-24(12-8-21)42-30(32)41)27(15-20-5-3-2-4-6-20)34-29(40)14-9-22-16-23(31)10-13-28(22)39-18-33-37-38-39/h2-14,16-18,27H,15H2,1H3,(H2,32,41)(H,34,40)
• InChIKey: FVYLSDKLRBHYDW-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 150.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.04
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
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-[5-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-6-methylpyridazin-3-yl]phenyl] carbamate?

The IUPAC name of [4-[5-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-6-methylpyridazin-3-yl]phenyl] carbamate (CID 68642014) is [4-[5-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-6-methylpyridazin-3-yl]phenyl] carbamate.

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

The canonical SMILES for [4-[5-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-6-methylpyridazin-3-yl]phenyl] carbamate is Cc1nnc(-c2ccc(OC(N)=O)cc2)cc1C(Cc1ccccc1)NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1.

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

The InChIKey is FVYLSDKLRBHYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN8O3/c1-19-25(17-26(36-35-19)21-7-11-24(12-8-21)42-30(32)41)27(15-20-5-3-2-4-6-20)34-29(40)14-9-22-16-23(31)10-13-28(22)39-18-33-37-38-39/h2-14,16-18,27H,15H2,1H3,(H2,32,41)(H,34,40).

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

[4-[5-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-6-methylpyridazin-3-yl]phenyl] carbamate has a molecular weight of 581.04 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-6-methylpyridazin-3-yl]phenyl] carbamate is sourced from PubChem (CID 68642014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).