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Tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate

C24H33ClN4O5 — CID 175068737

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate
SMILESCOC(=O)N(C(=O)OC(C)(C)C)c1cc(-c2ccc(OCC(C)(N)CC(C)C)c(Cl)c2)cnn1
InChIInChI=1S/C24H33ClN4O5/c1-15(2)12-24(6,26)14-33-19-9-8-16(10-18(19)25)17-11-20(28-27-13-17)29(21(30)32-7)22(31)34-23(3,4)5/h8-11,13,15H,12,14,26H2,1-7H3
InChIKeyBYORLBYWJKEDAT-UHFFFAOYSA-N
MW493.00 g/mol
LogP5.45
Rot. Bonds7

About Tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate

Tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate (PubChem CID 175068737) has the molecular formula C24H33ClN4O5 and a molecular weight of 493.00 g/mol. Its IUPAC name is tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate.

Molecular Properties

Compound NameTert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate
PubChem CID175068737
Molecular FormulaC24H33ClN4O5
Molecular Weight493.00 g/mol
Exact Mass492.21
IUPAC Nametert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate
SMILESCOC(=O)N(C(=O)OC(C)(C)C)c1cc(-c2ccc(OCC(C)(N)CC(C)C)c(Cl)c2)cnn1
InChIInChI=1S/C24H33ClN4O5/c1-15(2)12-24(6,26)14-33-19-9-8-16(10-18(19)25)17-11-20(28-27-13-17)29(21(30)32-7)22(31)34-23(3,4)5/h8-11,13,15H,12,14,26H2,1-7H3
InChIKeyBYORLBYWJKEDAT-UHFFFAOYSA-N
XLogP5.45
TPSA116.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.00
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate?
The IUPAC name of Tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate (CID 175068737) is tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate.
What is the SMILES notation for Tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate?
The canonical SMILES for Tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate is COC(=O)N(C(=O)OC(C)(C)C)c1cc(-c2ccc(OCC(C)(N)CC(C)C)c(Cl)c2)cnn1.
What is the InChIKey of Tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate?
The InChIKey is BYORLBYWJKEDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O5/c1-15(2)12-24(6,26)14-33-19-9-8-16(10-18(19)25)17-11-20(28-27-13-17)29(21(30)32-7)22(31)34-23(3,4)5/h8-11,13,15H,12,14,26H2,1-7H3.
What are the key properties of Tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate?
Tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate has a molecular weight of 493.00 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate is sourced from PubChem (CID 175068737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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