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

C31H27ClN8O4 — CID 66698336

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

methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-methoxypyridazin-4-yl]phenyl]carbamate (PubChem CID 66698336) has the molecular formula C31H27ClN8O4 and a molecular weight of 611.06 g/mol. Its IUPAC name is methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-methoxypyridazin-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-methoxypyridazin-4-yl]phenyl]carbamate
• PubChem CID: 66698336
• Molecular Formula: C31H27ClN8O4
• Molecular Weight: 611.06 g/mol
• Exact Mass: 610.18
• IUPAC Name: methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-methoxypyridazin-4-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cc(C(Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2OC)cc1
• InChI: InChI=1S/C31H27ClN8O4/c1-43-30-25(21-8-12-24(13-9-21)34-31(42)44-2)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/h3-15,17-19,26H,16H2,1-2H3,(H,34,42)(H,35,41)
• InChIKey: QDPUONQCAZSEHJ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 146.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.06
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
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-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-methoxypyridazin-4-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-methoxypyridazin-4-yl]phenyl]carbamate (CID 66698336) is methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-methoxypyridazin-4-yl]phenyl]carbamate.

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

The canonical SMILES for methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-methoxypyridazin-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cc(C(Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2OC)cc1.

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

The InChIKey is QDPUONQCAZSEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN8O4/c1-43-30-25(21-8-12-24(13-9-21)34-31(42)44-2)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/h3-15,17-19,26H,16H2,1-2H3,(H,34,42)(H,35,41).

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

methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-methoxypyridazin-4-yl]phenyl]carbamate has a molecular weight of 611.06 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-3-methoxypyridazin-4-yl]phenyl]carbamate is sourced from PubChem (CID 66698336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).