tert-butyl N-[4-[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate

C24H29N3O6 — CID 20872670

IUPACtert-butyl N-[4-[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H29N3O6/c1-24(2,3)33-23(29)27-16-8-6-15(7-9-16)26-21(28)18-5-4-12-25-22(18)32-17-10-11-19-20(13-17)31-14-30-19/h4-5,10-13,15-16H,6-9,14H2,1-3H3,(H,26,28)(H,27,29)
InChIKeySNSXXPLZOOFKRS-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.17
Rot. Bonds5

About tert-butyl N-[4-[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate (PubChem CID 20872670) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate
PubChem CID20872670
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Nametert-butyl N-[4-[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H29N3O6/c1-24(2,3)33-23(29)27-16-8-6-15(7-9-16)26-21(28)18-5-4-12-25-22(18)32-17-10-11-19-20(13-17)31-14-30-19/h4-5,10-13,15-16H,6-9,14H2,1-3H3,(H,26,28)(H,27,29)
InChIKeySNSXXPLZOOFKRS-UHFFFAOYSA-N
XLogP4.17
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate (CID 20872670) is tert-butyl N-[4-[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(NC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of tert-butyl N-[4-[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate?
The InChIKey is SNSXXPLZOOFKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-24(2,3)33-23(29)27-16-8-6-15(7-9-16)26-21(28)18-5-4-12-25-22(18)32-17-10-11-19-20(13-17)31-14-30-19/h4-5,10-13,15-16H,6-9,14H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of tert-butyl N-[4-[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate has a molecular weight of 455.51 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 20872670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).