tert-butyl 3-[3-[6-(4-piperidin-4-yloxypiperidin-1-yl)pyridazin-4-yl]oxyphenyl]piperidine-1-carboxylate

C30H43N5O4 — CID 177119131

IUPACtert-butyl 3-[3-[6-(4-piperidin-4-yloxypiperidin-1-yl)pyridazin-4-yl]oxyphenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cccc(Oc3cnnc(N4CCC(OC5CCNCC5)CC4)c3)c2)C1
InChIInChI=1S/C30H43N5O4/c1-30(2,3)39-29(36)35-15-5-7-23(21-35)22-6-4-8-26(18-22)38-27-19-28(33-32-20-27)34-16-11-25(12-17-34)37-24-9-13-31-14-10-24/h4,6,8,18-20,23-25,31H,5,7,9-17,21H2,1-3H3
InChIKeyOXDHIVPENGTDAS-UHFFFAOYSA-N
MW537.71 g/mol
LogP5.12
Rot. Bonds6

About tert-butyl 3-[3-[6-(4-piperidin-4-yloxypiperidin-1-yl)pyridazin-4-yl]oxyphenyl]piperidine-1-carboxylate

tert-butyl 3-[3-[6-(4-piperidin-4-yloxypiperidin-1-yl)pyridazin-4-yl]oxyphenyl]piperidine-1-carboxylate (PubChem CID 177119131) has the molecular formula C30H43N5O4 and a molecular weight of 537.71 g/mol. Its IUPAC name is tert-butyl 3-[3-[6-(4-piperidin-4-yloxypiperidin-1-yl)pyridazin-4-yl]oxyphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[6-(4-piperidin-4-yloxypiperidin-1-yl)pyridazin-4-yl]oxyphenyl]piperidine-1-carboxylate
PubChem CID177119131
Molecular FormulaC30H43N5O4
Molecular Weight537.71 g/mol
Exact Mass537.33
IUPAC Nametert-butyl 3-[3-[6-(4-piperidin-4-yloxypiperidin-1-yl)pyridazin-4-yl]oxyphenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cccc(Oc3cnnc(N4CCC(OC5CCNCC5)CC4)c3)c2)C1
InChIInChI=1S/C30H43N5O4/c1-30(2,3)39-29(36)35-15-5-7-23(21-35)22-6-4-8-26(18-22)38-27-19-28(33-32-20-27)34-16-11-25(12-17-34)37-24-9-13-31-14-10-24/h4,6,8,18-20,23-25,31H,5,7,9-17,21H2,1-3H3
InChIKeyOXDHIVPENGTDAS-UHFFFAOYSA-N
XLogP5.12
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[6-(4-piperidin-4-yloxypiperidin-1-yl)pyridazin-4-yl]oxyphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[6-(4-piperidin-4-yloxypiperidin-1-yl)pyridazin-4-yl]oxyphenyl]piperidine-1-carboxylate (CID 177119131) is tert-butyl 3-[3-[6-(4-piperidin-4-yloxypiperidin-1-yl)pyridazin-4-yl]oxyphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[6-(4-piperidin-4-yloxypiperidin-1-yl)pyridazin-4-yl]oxyphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[6-(4-piperidin-4-yloxypiperidin-1-yl)pyridazin-4-yl]oxyphenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2cccc(Oc3cnnc(N4CCC(OC5CCNCC5)CC4)c3)c2)C1.
What is the InChIKey of tert-butyl 3-[3-[6-(4-piperidin-4-yloxypiperidin-1-yl)pyridazin-4-yl]oxyphenyl]piperidine-1-carboxylate?
The InChIKey is OXDHIVPENGTDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O4/c1-30(2,3)39-29(36)35-15-5-7-23(21-35)22-6-4-8-26(18-22)38-27-19-28(33-32-20-27)34-16-11-25(12-17-34)37-24-9-13-31-14-10-24/h4,6,8,18-20,23-25,31H,5,7,9-17,21H2,1-3H3.
What are the key properties of tert-butyl 3-[3-[6-(4-piperidin-4-yloxypiperidin-1-yl)pyridazin-4-yl]oxyphenyl]piperidine-1-carboxylate?
tert-butyl 3-[3-[6-(4-piperidin-4-yloxypiperidin-1-yl)pyridazin-4-yl]oxyphenyl]piperidine-1-carboxylate has a molecular weight of 537.71 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[6-(4-piperidin-4-yloxypiperidin-1-yl)pyridazin-4-yl]oxyphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 177119131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).