methyl N-tert-butyl-N-[2-[2-[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]ethylamino]ethyl]carbamate

C24H42N4O3 — CID 140813888

IUPACmethyl N-tert-butyl-N-[2-[2-[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]ethylamino]ethyl]carbamate
SMILESCOC(=O)N(CCNCCc1ccnn1C1CCC2(CC1)CC(C)(C)CO2)C(C)(C)C
InChIInChI=1S/C24H42N4O3/c1-22(2,3)27(21(29)30-6)16-15-25-13-9-20-10-14-26-28(20)19-7-11-24(12-8-19)17-23(4,5)18-31-24/h10,14,19,25H,7-9,11-13,15-18H2,1-6H3
InChIKeyLDXYFKXTTKQIHB-UHFFFAOYSA-N
MW434.63 g/mol
LogP4.18
Rot. Bonds7

About methyl N-tert-butyl-N-[2-[2-[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]ethylamino]ethyl]carbamate

methyl N-tert-butyl-N-[2-[2-[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]ethylamino]ethyl]carbamate (PubChem CID 140813888) has the molecular formula C24H42N4O3 and a molecular weight of 434.63 g/mol. Its IUPAC name is methyl N-tert-butyl-N-[2-[2-[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]ethylamino]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-tert-butyl-N-[2-[2-[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]ethylamino]ethyl]carbamate
PubChem CID140813888
Molecular FormulaC24H42N4O3
Molecular Weight434.63 g/mol
Exact Mass434.33
IUPAC Namemethyl N-tert-butyl-N-[2-[2-[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]ethylamino]ethyl]carbamate
SMILESCOC(=O)N(CCNCCc1ccnn1C1CCC2(CC1)CC(C)(C)CO2)C(C)(C)C
InChIInChI=1S/C24H42N4O3/c1-22(2,3)27(21(29)30-6)16-15-25-13-9-20-10-14-26-28(20)19-7-11-24(12-8-19)17-23(4,5)18-31-24/h10,14,19,25H,7-9,11-13,15-18H2,1-6H3
InChIKeyLDXYFKXTTKQIHB-UHFFFAOYSA-N
XLogP4.18
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl N-tert-butyl-N-[2-[2-[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]ethylamino]ethyl]carbamate?
The IUPAC name of methyl N-tert-butyl-N-[2-[2-[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]ethylamino]ethyl]carbamate (CID 140813888) is methyl N-tert-butyl-N-[2-[2-[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]ethylamino]ethyl]carbamate.
What is the SMILES notation for methyl N-tert-butyl-N-[2-[2-[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]ethylamino]ethyl]carbamate?
The canonical SMILES for methyl N-tert-butyl-N-[2-[2-[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]ethylamino]ethyl]carbamate is COC(=O)N(CCNCCc1ccnn1C1CCC2(CC1)CC(C)(C)CO2)C(C)(C)C.
What is the InChIKey of methyl N-tert-butyl-N-[2-[2-[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]ethylamino]ethyl]carbamate?
The InChIKey is LDXYFKXTTKQIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O3/c1-22(2,3)27(21(29)30-6)16-15-25-13-9-20-10-14-26-28(20)19-7-11-24(12-8-19)17-23(4,5)18-31-24/h10,14,19,25H,7-9,11-13,15-18H2,1-6H3.
What are the key properties of methyl N-tert-butyl-N-[2-[2-[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]ethylamino]ethyl]carbamate?
methyl N-tert-butyl-N-[2-[2-[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]ethylamino]ethyl]carbamate has a molecular weight of 434.63 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-tert-butyl-N-[2-[2-[2-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)pyrazol-3-yl]ethylamino]ethyl]carbamate is sourced from PubChem (CID 140813888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).