tert-butyl 4-[cyclopropyl-(4-pyridazin-4-ylbenzoyl)amino]piperidine-1-carboxylate

C24H30N4O3 — CID 73387918

IUPACtert-butyl 4-[cyclopropyl-(4-pyridazin-4-ylbenzoyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3ccnnc3)cc2)C2CC2)CC1
InChIInChI=1S/C24H30N4O3/c1-24(2,3)31-23(30)27-14-11-21(12-15-27)28(20-8-9-20)22(29)18-6-4-17(5-7-18)19-10-13-25-26-16-19/h4-7,10,13,16,20-21H,8-9,11-12,14-15H2,1-3H3
InChIKeyCGVHJANETRZTCV-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.15
Rot. Bonds4

About tert-butyl 4-[cyclopropyl-(4-pyridazin-4-ylbenzoyl)amino]piperidine-1-carboxylate

tert-butyl 4-[cyclopropyl-(4-pyridazin-4-ylbenzoyl)amino]piperidine-1-carboxylate (PubChem CID 73387918) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is tert-butyl 4-[cyclopropyl-(4-pyridazin-4-ylbenzoyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[cyclopropyl-(4-pyridazin-4-ylbenzoyl)amino]piperidine-1-carboxylate
PubChem CID73387918
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Nametert-butyl 4-[cyclopropyl-(4-pyridazin-4-ylbenzoyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3ccnnc3)cc2)C2CC2)CC1
InChIInChI=1S/C24H30N4O3/c1-24(2,3)31-23(30)27-14-11-21(12-15-27)28(20-8-9-20)22(29)18-6-4-17(5-7-18)19-10-13-25-26-16-19/h4-7,10,13,16,20-21H,8-9,11-12,14-15H2,1-3H3
InChIKeyCGVHJANETRZTCV-UHFFFAOYSA-N
XLogP4.15
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[cyclopropyl-(4-pyridazin-4-ylbenzoyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[cyclopropyl-(4-pyridazin-4-ylbenzoyl)amino]piperidine-1-carboxylate (CID 73387918) is tert-butyl 4-[cyclopropyl-(4-pyridazin-4-ylbenzoyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[cyclopropyl-(4-pyridazin-4-ylbenzoyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[cyclopropyl-(4-pyridazin-4-ylbenzoyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3ccnnc3)cc2)C2CC2)CC1.
What is the InChIKey of tert-butyl 4-[cyclopropyl-(4-pyridazin-4-ylbenzoyl)amino]piperidine-1-carboxylate?
The InChIKey is CGVHJANETRZTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-24(2,3)31-23(30)27-14-11-21(12-15-27)28(20-8-9-20)22(29)18-6-4-17(5-7-18)19-10-13-25-26-16-19/h4-7,10,13,16,20-21H,8-9,11-12,14-15H2,1-3H3.
What are the key properties of tert-butyl 4-[cyclopropyl-(4-pyridazin-4-ylbenzoyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[cyclopropyl-(4-pyridazin-4-ylbenzoyl)amino]piperidine-1-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[cyclopropyl-(4-pyridazin-4-ylbenzoyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 73387918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).