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

C23H20Cl2N8O7 — CID 175697461

IUPACbutyl N-[2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
SMILESCCCCOC(=O)Nc1nn(-c2cc(Cl)c(Oc3cc(Cc4ccc(=O)[nH]n4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C23H20Cl2N8O7/c1-2-3-6-39-23(38)26-19-21(36)27-22(37)33(32-19)13-9-14(24)18(15(25)10-13)40-17-8-11(20(35)31-30-17)7-12-4-5-16(34)29-28-12/h4-5,8-10H,2-3,6-7H2,1H3,(H,29,34)(H,31,35)(H,26,32,38)(H,27,36,37)
InChIKeyQCGYRIRVVWHDKQ-UHFFFAOYSA-N
MW591.37 g/mol
LogP2.13
Rot. Bonds9

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

butyl N-[2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate (PubChem CID 175697461) has the molecular formula C23H20Cl2N8O7 and a molecular weight of 591.37 g/mol. Its IUPAC name is butyl N-[2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
PubChem CID175697461
Molecular FormulaC23H20Cl2N8O7
Molecular Weight591.37 g/mol
Exact Mass590.08
IUPAC Namebutyl N-[2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
SMILESCCCCOC(=O)Nc1nn(-c2cc(Cl)c(Oc3cc(Cc4ccc(=O)[nH]n4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C23H20Cl2N8O7/c1-2-3-6-39-23(38)26-19-21(36)27-22(37)33(32-19)13-9-14(24)18(15(25)10-13)40-17-8-11(20(35)31-30-17)7-12-4-5-16(34)29-28-12/h4-5,8-10H,2-3,6-7H2,1H3,(H,29,34)(H,31,35)(H,26,32,38)(H,27,36,37)
InChIKeyQCGYRIRVVWHDKQ-UHFFFAOYSA-N
XLogP2.13
TPSA206.81 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.37
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate?
The IUPAC name of butyl N-[2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate (CID 175697461) is butyl N-[2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate.
What is the SMILES notation for butyl N-[2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate?
The canonical SMILES for butyl N-[2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate is CCCCOC(=O)Nc1nn(-c2cc(Cl)c(Oc3cc(Cc4ccc(=O)[nH]n4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of butyl N-[2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate?
The InChIKey is QCGYRIRVVWHDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N8O7/c1-2-3-6-39-23(38)26-19-21(36)27-22(37)33(32-19)13-9-14(24)18(15(25)10-13)40-17-8-11(20(35)31-30-17)7-12-4-5-16(34)29-28-12/h4-5,8-10H,2-3,6-7H2,1H3,(H,29,34)(H,31,35)(H,26,32,38)(H,27,36,37).
What are the key properties of butyl N-[2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate?
butyl N-[2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate has a molecular weight of 591.37 g/mol, XLogP of 2.13, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-[3,5-dichloro-4-[[6-oxo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate is sourced from PubChem (CID 175697461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).