tert-butyl 4-[[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]piperidine-1-carboxylate

C36H43N3O4 — CID 66864598

IUPACtert-butyl 4-[[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(C3(c4ccc(OCc5ccccn5)cc4)CC4CCC3C4)cc2)CC1
InChIInChI=1S/C36H43N3O4/c1-35(2,3)43-34(41)39-20-17-30(18-21-39)38-33(40)26-8-11-27(12-9-26)36(23-25-7-10-29(36)22-25)28-13-15-32(16-14-28)42-24-31-6-4-5-19-37-31/h4-6,8-9,11-16,19,25,29-30H,7,10,17-18,20-24H2,1-3H3,(H,38,40)
InChIKeyLUQOQVVCAVKUQS-UHFFFAOYSA-N
MW581.76 g/mol
LogP6.90
Rot. Bonds7

About tert-butyl 4-[[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]piperidine-1-carboxylate (PubChem CID 66864598) has the molecular formula C36H43N3O4 and a molecular weight of 581.76 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]piperidine-1-carboxylate
PubChem CID66864598
Molecular FormulaC36H43N3O4
Molecular Weight581.76 g/mol
Exact Mass581.33
IUPAC Nametert-butyl 4-[[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(C3(c4ccc(OCc5ccccn5)cc4)CC4CCC3C4)cc2)CC1
InChIInChI=1S/C36H43N3O4/c1-35(2,3)43-34(41)39-20-17-30(18-21-39)38-33(40)26-8-11-27(12-9-26)36(23-25-7-10-29(36)22-25)28-13-15-32(16-14-28)42-24-31-6-4-5-19-37-31/h4-6,8-9,11-16,19,25,29-30H,7,10,17-18,20-24H2,1-3H3,(H,38,40)
InChIKeyLUQOQVVCAVKUQS-UHFFFAOYSA-N
XLogP6.90
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.76
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]piperidine-1-carboxylate (CID 66864598) is tert-butyl 4-[[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(C3(c4ccc(OCc5ccccn5)cc4)CC4CCC3C4)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is LUQOQVVCAVKUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O4/c1-35(2,3)43-34(41)39-20-17-30(18-21-39)38-33(40)26-8-11-27(12-9-26)36(23-25-7-10-29(36)22-25)28-13-15-32(16-14-28)42-24-31-6-4-5-19-37-31/h4-6,8-9,11-16,19,25,29-30H,7,10,17-18,20-24H2,1-3H3,(H,38,40).
What are the key properties of tert-butyl 4-[[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 581.76 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 66864598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).