tert-butyl N-[2-[[3-(4-hydroxycyclohexyl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate

C24H42N4O4 — CID 90462726

IUPACtert-butyl N-[2-[[3-(4-hydroxycyclohexyl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1C1CCC(O)CC1
InChIInChI=1S/C24H42N4O4/c1-24(2,3)32-23(30)27(5)14-13-26(4)16-19-17-28(21-8-6-7-15-31-21)25-22(19)18-9-11-20(29)12-10-18/h17-18,20-21,29H,6-16H2,1-5H3
InChIKeyNOCYWAHSCPKGDA-UHFFFAOYSA-N
MW450.62 g/mol
LogP3.90
Rot. Bonds7

About tert-butyl N-[2-[[3-(4-hydroxycyclohexyl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[3-(4-hydroxycyclohexyl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 90462726) has the molecular formula C24H42N4O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(4-hydroxycyclohexyl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-(4-hydroxycyclohexyl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID90462726
Molecular FormulaC24H42N4O4
Molecular Weight450.62 g/mol
Exact Mass450.32
IUPAC Nametert-butyl N-[2-[[3-(4-hydroxycyclohexyl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1C1CCC(O)CC1
InChIInChI=1S/C24H42N4O4/c1-24(2,3)32-23(30)27(5)14-13-26(4)16-19-17-28(21-8-6-7-15-31-21)25-22(19)18-9-11-20(29)12-10-18/h17-18,20-21,29H,6-16H2,1-5H3
InChIKeyNOCYWAHSCPKGDA-UHFFFAOYSA-N
XLogP3.90
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-(4-hydroxycyclohexyl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[3-(4-hydroxycyclohexyl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate (CID 90462726) is tert-butyl N-[2-[[3-(4-hydroxycyclohexyl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-(4-hydroxycyclohexyl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[3-(4-hydroxycyclohexyl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate is CN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1C1CCC(O)CC1.
What is the InChIKey of tert-butyl N-[2-[[3-(4-hydroxycyclohexyl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is NOCYWAHSCPKGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O4/c1-24(2,3)32-23(30)27(5)14-13-26(4)16-19-17-28(21-8-6-7-15-31-21)25-22(19)18-9-11-20(29)12-10-18/h17-18,20-21,29H,6-16H2,1-5H3.
What are the key properties of tert-butyl N-[2-[[3-(4-hydroxycyclohexyl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[3-(4-hydroxycyclohexyl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 450.62 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-(4-hydroxycyclohexyl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 90462726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).