tert-butyl N-[3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]piperidin-1-yl]sulfonylcarbamate

C21H30N4O5S — CID 122609612

IUPACtert-butyl N-[3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]piperidin-1-yl]sulfonylcarbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)N1CCCC(C(O)c2c(C3CC3)ccn3cncc23)C1
InChIInChI=1S/C21H30N4O5S/c1-21(2,3)30-20(27)23-31(28,29)25-9-4-5-15(12-25)19(26)18-16(14-6-7-14)8-10-24-13-22-11-17(18)24/h8,10-11,13-15,19,26H,4-7,9,12H2,1-3H3,(H,23,27)
InChIKeyMPCMEUPCDQYAJT-UHFFFAOYSA-N
MW450.56 g/mol
LogP2.73
Rot. Bonds5

About tert-butyl N-[3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]piperidin-1-yl]sulfonylcarbamate

tert-butyl N-[3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]piperidin-1-yl]sulfonylcarbamate (PubChem CID 122609612) has the molecular formula C21H30N4O5S and a molecular weight of 450.56 g/mol. Its IUPAC name is tert-butyl N-[3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]piperidin-1-yl]sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]piperidin-1-yl]sulfonylcarbamate
PubChem CID122609612
Molecular FormulaC21H30N4O5S
Molecular Weight450.56 g/mol
Exact Mass450.19
IUPAC Nametert-butyl N-[3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]piperidin-1-yl]sulfonylcarbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)N1CCCC(C(O)c2c(C3CC3)ccn3cncc23)C1
InChIInChI=1S/C21H30N4O5S/c1-21(2,3)30-20(27)23-31(28,29)25-9-4-5-15(12-25)19(26)18-16(14-6-7-14)8-10-24-13-22-11-17(18)24/h8,10-11,13-15,19,26H,4-7,9,12H2,1-3H3,(H,23,27)
InChIKeyMPCMEUPCDQYAJT-UHFFFAOYSA-N
XLogP2.73
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]piperidin-1-yl]sulfonylcarbamate?
The IUPAC name of tert-butyl N-[3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]piperidin-1-yl]sulfonylcarbamate (CID 122609612) is tert-butyl N-[3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]piperidin-1-yl]sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]piperidin-1-yl]sulfonylcarbamate?
The canonical SMILES for tert-butyl N-[3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]piperidin-1-yl]sulfonylcarbamate is CC(C)(C)OC(=O)NS(=O)(=O)N1CCCC(C(O)c2c(C3CC3)ccn3cncc23)C1.
What is the InChIKey of tert-butyl N-[3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]piperidin-1-yl]sulfonylcarbamate?
The InChIKey is MPCMEUPCDQYAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5S/c1-21(2,3)30-20(27)23-31(28,29)25-9-4-5-15(12-25)19(26)18-16(14-6-7-14)8-10-24-13-22-11-17(18)24/h8,10-11,13-15,19,26H,4-7,9,12H2,1-3H3,(H,23,27).
What are the key properties of tert-butyl N-[3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]piperidin-1-yl]sulfonylcarbamate?
tert-butyl N-[3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]piperidin-1-yl]sulfonylcarbamate has a molecular weight of 450.56 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-hydroxymethyl]piperidin-1-yl]sulfonylcarbamate is sourced from PubChem (CID 122609612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).