tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-(4-oxocyclohexyl)pyrazol-4-yl]methyl]amino]ethyl]carbamate

C24H40N4O4 — CID 90460766

IUPACtert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-(4-oxocyclohexyl)pyrazol-4-yl]methyl]amino]ethyl]carbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1C1CCC(=O)CC1
InChIInChI=1S/C24H40N4O4/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/h17-18,21H,6-16H2,1-5H3
InChIKeyHAWLQFOVIGOPTG-UHFFFAOYSA-N
MW448.61 g/mol
LogP4.11
Rot. Bonds7

About tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-(4-oxocyclohexyl)pyrazol-4-yl]methyl]amino]ethyl]carbamate

tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-(4-oxocyclohexyl)pyrazol-4-yl]methyl]amino]ethyl]carbamate (PubChem CID 90460766) has the molecular formula C24H40N4O4 and a molecular weight of 448.61 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-(4-oxocyclohexyl)pyrazol-4-yl]methyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-(4-oxocyclohexyl)pyrazol-4-yl]methyl]amino]ethyl]carbamate
PubChem CID90460766
Molecular FormulaC24H40N4O4
Molecular Weight448.61 g/mol
Exact Mass448.30
IUPAC Nametert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-(4-oxocyclohexyl)pyrazol-4-yl]methyl]amino]ethyl]carbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1C1CCC(=O)CC1
InChIInChI=1S/C24H40N4O4/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/h17-18,21H,6-16H2,1-5H3
InChIKeyHAWLQFOVIGOPTG-UHFFFAOYSA-N
XLogP4.11
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-(4-oxocyclohexyl)pyrazol-4-yl]methyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-(4-oxocyclohexyl)pyrazol-4-yl]methyl]amino]ethyl]carbamate (CID 90460766) is tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-(4-oxocyclohexyl)pyrazol-4-yl]methyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-(4-oxocyclohexyl)pyrazol-4-yl]methyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-(4-oxocyclohexyl)pyrazol-4-yl]methyl]amino]ethyl]carbamate is CN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1C1CCC(=O)CC1.
What is the InChIKey of tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-(4-oxocyclohexyl)pyrazol-4-yl]methyl]amino]ethyl]carbamate?
The InChIKey is HAWLQFOVIGOPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O4/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/h17-18,21H,6-16H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-(4-oxocyclohexyl)pyrazol-4-yl]methyl]amino]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-(4-oxocyclohexyl)pyrazol-4-yl]methyl]amino]ethyl]carbamate has a molecular weight of 448.61 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[methyl-[[1-(oxan-2-yl)-3-(4-oxocyclohexyl)pyrazol-4-yl]methyl]amino]ethyl]carbamate is sourced from PubChem (CID 90460766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).