methyl N-[4-[3-carbamoyl-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate

C31H26ClN9O4 — CID 66698396

About methyl N-[4-[3-carbamoyl-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate

methyl N-[4-[3-carbamoyl-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate (PubChem CID 66698396) has the molecular formula C31H26ClN9O4 and a molecular weight of 624.06 g/mol. Its IUPAC name is methyl N-[4-[3-carbamoyl-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[3-carbamoyl-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate
• PubChem CID: 66698396
• Molecular Formula: C31H26ClN9O4
• Molecular Weight: 624.06 g/mol
• Exact Mass: 623.18
• IUPAC Name: methyl N-[4-[3-carbamoyl-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cc(C(Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2C(N)=O)cc1
• InChI: InChI=1S/C31H26ClN9O4/c1-45-31(44)35-23-11-7-20(8-12-23)24-17-26(37-38-29(24)30(33)43)25(15-19-5-3-2-4-6-19)36-28(42)14-9-21-16-22(32)10-13-27(21)41-18-34-39-40-41/h2-14,16-18,25H,15H2,1H3,(H2,33,43)(H,35,44)(H,36,42)/b14-9+
• InChIKey: POSGDBARXAXXSA-NTEUORMPSA-N
• XLogP: 4.16
• TPSA: 179.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.06
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
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-[3-carbamoyl-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[3-carbamoyl-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate (CID 66698396) is methyl N-[4-[3-carbamoyl-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate.

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

The canonical SMILES for methyl N-[4-[3-carbamoyl-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cc(C(Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2C(N)=O)cc1.

What is the InChIKey of methyl N-[4-[3-carbamoyl-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate?

The InChIKey is POSGDBARXAXXSA-NTEUORMPSA-N. The full InChI is InChI=1S/C31H26ClN9O4/c1-45-31(44)35-23-11-7-20(8-12-23)24-17-26(37-38-29(24)30(33)43)25(15-19-5-3-2-4-6-19)36-28(42)14-9-21-16-22(32)10-13-27(21)41-18-34-39-40-41/h2-14,16-18,25H,15H2,1H3,(H2,33,43)(H,35,44)(H,36,42)/b14-9+.

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

methyl N-[4-[3-carbamoyl-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate has a molecular weight of 624.06 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[3-carbamoyl-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]phenyl]carbamate is sourced from PubChem (CID 66698396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).