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

C31H55N5O5 — CID 90461322

IUPACtert-butyl N-[2-[[3-[3-(3-methoxypropylcarbamoyl)-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
SMILESCOCCCNC(=O)C1CC(c2nn(C3CCCCO3)cc2CN(C)CCN(C)C(=O)OC(C)(C)C)CCC1(C)C
InChIInChI=1S/C31H55N5O5/c1-30(2,3)41-29(38)35(7)17-16-34(6)21-24-22-36(26-12-9-10-19-40-26)33-27(24)23-13-14-31(4,5)25(20-23)28(37)32-15-11-18-39-8/h22-23,25-26H,9-21H2,1-8H3,(H,32,37)
InChIKeyGWCKYSZOSNTOSD-UHFFFAOYSA-N
MW577.81 g/mol
LogP4.94
Rot. Bonds12

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

tert-butyl N-[2-[[3-[3-(3-methoxypropylcarbamoyl)-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 90461322) has the molecular formula C31H55N5O5 and a molecular weight of 577.81 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[3-(3-methoxypropylcarbamoyl)-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-[3-(3-methoxypropylcarbamoyl)-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID90461322
Molecular FormulaC31H55N5O5
Molecular Weight577.81 g/mol
Exact Mass577.42
IUPAC Nametert-butyl N-[2-[[3-[3-(3-methoxypropylcarbamoyl)-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
SMILESCOCCCNC(=O)C1CC(c2nn(C3CCCCO3)cc2CN(C)CCN(C)C(=O)OC(C)(C)C)CCC1(C)C
InChIInChI=1S/C31H55N5O5/c1-30(2,3)41-29(38)35(7)17-16-34(6)21-24-22-36(26-12-9-10-19-40-26)33-27(24)23-13-14-31(4,5)25(20-23)28(37)32-15-11-18-39-8/h22-23,25-26H,9-21H2,1-8H3,(H,32,37)
InChIKeyGWCKYSZOSNTOSD-UHFFFAOYSA-N
XLogP4.94
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.81
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[3-(3-methoxypropylcarbamoyl)-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[3-[3-(3-methoxypropylcarbamoyl)-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate (CID 90461322) is tert-butyl N-[2-[[3-[3-(3-methoxypropylcarbamoyl)-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-[3-(3-methoxypropylcarbamoyl)-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[3-[3-(3-methoxypropylcarbamoyl)-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate is COCCCNC(=O)C1CC(c2nn(C3CCCCO3)cc2CN(C)CCN(C)C(=O)OC(C)(C)C)CCC1(C)C.
What is the InChIKey of tert-butyl N-[2-[[3-[3-(3-methoxypropylcarbamoyl)-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is GWCKYSZOSNTOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55N5O5/c1-30(2,3)41-29(38)35(7)17-16-34(6)21-24-22-36(26-12-9-10-19-40-26)33-27(24)23-13-14-31(4,5)25(20-23)28(37)32-15-11-18-39-8/h22-23,25-26H,9-21H2,1-8H3,(H,32,37).
What are the key properties of tert-butyl N-[2-[[3-[3-(3-methoxypropylcarbamoyl)-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[3-[3-(3-methoxypropylcarbamoyl)-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 577.81 g/mol, XLogP of 4.94, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-[3-(3-methoxypropylcarbamoyl)-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 90461322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).