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

C25H33N5O5 — CID 175068585

IUPACtert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-cyanophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate
SMILESCOC(=O)N(C(=O)OC(C)(C)C)c1cc(-c2ccc(OCC(C)(N)CC(C)C)c(C#N)c2)cnn1
InChIInChI=1S/C25H33N5O5/c1-16(2)12-25(6,27)15-34-20-9-8-17(10-18(20)13-26)19-11-21(29-28-14-19)30(22(31)33-7)23(32)35-24(3,4)5/h8-11,14,16H,12,15,27H2,1-7H3
InChIKeyDJMPRSBODGUTMU-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.67
Rot. Bonds7

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

tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-cyanophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate (PubChem CID 175068585) has the molecular formula C25H33N5O5 and a molecular weight of 483.57 g/mol. Its IUPAC name is tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-cyanophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-cyanophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate
PubChem CID175068585
Molecular FormulaC25H33N5O5
Molecular Weight483.57 g/mol
Exact Mass483.25
IUPAC Nametert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-cyanophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate
SMILESCOC(=O)N(C(=O)OC(C)(C)C)c1cc(-c2ccc(OCC(C)(N)CC(C)C)c(C#N)c2)cnn1
InChIInChI=1S/C25H33N5O5/c1-16(2)12-25(6,27)15-34-20-9-8-17(10-18(20)13-26)19-11-21(29-28-14-19)30(22(31)33-7)23(32)35-24(3,4)5/h8-11,14,16H,12,15,27H2,1-7H3
InChIKeyDJMPRSBODGUTMU-UHFFFAOYSA-N
XLogP4.67
TPSA140.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-cyanophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate?
The IUPAC name of tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-cyanophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate (CID 175068585) is tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-cyanophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-cyanophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate?
The canonical SMILES for tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-cyanophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate is COC(=O)N(C(=O)OC(C)(C)C)c1cc(-c2ccc(OCC(C)(N)CC(C)C)c(C#N)c2)cnn1.
What is the InChIKey of tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-cyanophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate?
The InChIKey is DJMPRSBODGUTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O5/c1-16(2)12-25(6,27)15-34-20-9-8-17(10-18(20)13-26)19-11-21(29-28-14-19)30(22(31)33-7)23(32)35-24(3,4)5/h8-11,14,16H,12,15,27H2,1-7H3.
What are the key properties of tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-cyanophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate?
tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-cyanophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate has a molecular weight of 483.57 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-cyanophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate is sourced from PubChem (CID 175068585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).