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

C30H23Cl2IN8O3 — CID 163839000

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

methyl N-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-iodophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate (PubChem CID 163839000) has the molecular formula C30H23Cl2IN8O3 and a molecular weight of 741.38 g/mol. Its IUPAC name is methyl N-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-iodophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-iodophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate
• PubChem CID: 163839000
• Molecular Formula: C30H23Cl2IN8O3
• Molecular Weight: 741.38 g/mol
• Exact Mass: 740.03
• IUPAC Name: methyl N-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-iodophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cc([C@H](Cc3cccc(I)c3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
• InChI: InChI=1S/C30H23Cl2IN8O3/c1-44-30(43)35-23-9-5-19(6-10-23)24-16-26(37-38-29(24)32)25(14-18-3-2-4-22(33)13-18)36-28(42)12-7-20-15-21(31)8-11-27(20)41-17-34-39-40-41/h2-13,15-17,25H,14H2,1H3,(H,35,43)(H,36,42)/b12-7+/t25-/m0/s1
• InChIKey: OKGGMRLIAQWHEY-FRHHVXPKSA-N
• XLogP: 6.32
• TPSA: 136.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.38
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-iodophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-iodophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate (CID 163839000) is methyl N-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-iodophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate.

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

The canonical SMILES for methyl N-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-iodophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cc([C@H](Cc3cccc(I)c3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1.

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

The InChIKey is OKGGMRLIAQWHEY-FRHHVXPKSA-N. The full InChI is InChI=1S/C30H23Cl2IN8O3/c1-44-30(43)35-23-9-5-19(6-10-23)24-16-26(37-38-29(24)32)25(14-18-3-2-4-22(33)13-18)36-28(42)12-7-20-15-21(31)8-11-27(20)41-17-34-39-40-41/h2-13,15-17,25H,14H2,1H3,(H,35,43)(H,36,42)/b12-7+/t25-/m0/s1.

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

methyl N-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-iodophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate has a molecular weight of 741.38 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-iodophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate is sourced from PubChem (CID 163839000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).