tert-butyl N-[2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate

C25H23Cl2N7O7 — CID 155268470

About tert-butyl N-[2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate

tert-butyl N-[2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate (PubChem CID 155268470) has the molecular formula C25H23Cl2N7O7 and a molecular weight of 604.41 g/mol. Its IUPAC name is tert-butyl N-[2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
• PubChem CID: 155268470
• Molecular Formula: C25H23Cl2N7O7
• Molecular Weight: 604.41 g/mol
• Exact Mass: 603.10
• IUPAC Name: tert-butyl N-[2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
• SMILES: COc1ccc(Cc2cc(Oc3c(Cl)cc(-n4nc(NC(=O)OC(C)(C)C)c(=O)[nH]c4=O)cc3Cl)n[nH]c2=O)nc1
• InChI: InChI=1S/C25H23Cl2N7O7/c1-25(2,3)41-24(38)29-20-22(36)30-23(37)34(33-20)14-9-16(26)19(17(27)10-14)40-18-8-12(21(35)32-31-18)7-13-5-6-15(39-4)11-28-13/h5-6,8-11H,7H2,1-4H3,(H,32,35)(H,29,33,38)(H,30,36,37)
• InChIKey: AEVBYFKIDOWAAZ-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 183.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.41
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate (CID 155268470) is tert-butyl N-[2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate is COc1ccc(Cc2cc(Oc3c(Cl)cc(-n4nc(NC(=O)OC(C)(C)C)c(=O)[nH]c4=O)cc3Cl)n[nH]c2=O)nc1.

What is the InChIKey of tert-butyl N-[2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate?

The InChIKey is AEVBYFKIDOWAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N7O7/c1-25(2,3)41-24(38)29-20-22(36)30-23(37)34(33-20)14-9-16(26)19(17(27)10-14)40-18-8-12(21(35)32-31-18)7-13-5-6-15(39-4)11-28-13/h5-6,8-11H,7H2,1-4H3,(H,32,35)(H,29,33,38)(H,30,36,37).

What are the key properties of tert-butyl N-[2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate?

tert-butyl N-[2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate has a molecular weight of 604.41 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate is sourced from PubChem (CID 155268470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).