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

C29H23Cl2N9O3 — CID 123820900

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

methyl N-[4-[3-chloro-6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-pyridin-4-ylethyl]pyridazin-4-yl]phenyl]carbamate (PubChem CID 123820900) has the molecular formula C29H23Cl2N9O3 and a molecular weight of 616.47 g/mol. Its IUPAC name is methyl N-[4-[3-chloro-6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-pyridin-4-ylethyl]pyridazin-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[3-chloro-6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-pyridin-4-ylethyl]pyridazin-4-yl]phenyl]carbamate
• PubChem CID: 123820900
• Molecular Formula: C29H23Cl2N9O3
• Molecular Weight: 616.47 g/mol
• Exact Mass: 615.13
• IUPAC Name: methyl N-[4-[3-chloro-6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-pyridin-4-ylethyl]pyridazin-4-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cc(C(Cc3ccncc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
• InChI: InChI=1S/C29H23Cl2N9O3/c1-43-29(42)34-22-6-2-19(3-7-22)23-16-25(36-37-28(23)31)24(14-18-10-12-32-13-11-18)35-27(41)9-4-20-15-21(30)5-8-26(20)40-17-33-38-39-40/h2-13,15-17,24H,14H2,1H3,(H,34,42)(H,35,41)
• InChIKey: DOWWIEOHGSJGAH-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 149.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.47
LogP ≤ 5	5.11
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-[3-chloro-6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-pyridin-4-ylethyl]pyridazin-4-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[3-chloro-6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-pyridin-4-ylethyl]pyridazin-4-yl]phenyl]carbamate (CID 123820900) is methyl N-[4-[3-chloro-6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-pyridin-4-ylethyl]pyridazin-4-yl]phenyl]carbamate.

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

The canonical SMILES for methyl N-[4-[3-chloro-6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-pyridin-4-ylethyl]pyridazin-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cc(C(Cc3ccncc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1.

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

The InChIKey is DOWWIEOHGSJGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N9O3/c1-43-29(42)34-22-6-2-19(3-7-22)23-16-25(36-37-28(23)31)24(14-18-10-12-32-13-11-18)35-27(41)9-4-20-15-21(30)5-8-26(20)40-17-33-38-39-40/h2-13,15-17,24H,14H2,1H3,(H,34,42)(H,35,41).

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

methyl N-[4-[3-chloro-6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-pyridin-4-ylethyl]pyridazin-4-yl]phenyl]carbamate has a molecular weight of 616.47 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[3-chloro-6-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-pyridin-4-ylethyl]pyridazin-4-yl]phenyl]carbamate is sourced from PubChem (CID 123820900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).