2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid

C25H42N4O4 — CID 90461618

IUPAC2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
SMILESCN(CCN(C)C(=O)O)Cc1cn(C2CCCCO2)nc1C1CCC2(CC1)COC(C)(C)C2
InChIInChI=1S/C25H42N4O4/c1-24(2)17-25(18-33-24)10-8-19(9-11-25)22-20(15-27(3)12-13-28(4)23(30)31)16-29(26-22)21-7-5-6-14-32-21/h16,19,21H,5-15,17-18H2,1-4H3,(H,30,31)
InChIKeyPFDDZLTYNINBNF-UHFFFAOYSA-N
MW462.64 g/mol
LogP4.47
Rot. Bonds7

About 2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid

2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid (PubChem CID 90461618) has the molecular formula C25H42N4O4 and a molecular weight of 462.64 g/mol. Its IUPAC name is 2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
PubChem CID90461618
Molecular FormulaC25H42N4O4
Molecular Weight462.64 g/mol
Exact Mass462.32
IUPAC Name2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
SMILESCN(CCN(C)C(=O)O)Cc1cn(C2CCCCO2)nc1C1CCC2(CC1)COC(C)(C)C2
InChIInChI=1S/C25H42N4O4/c1-24(2)17-25(18-33-24)10-8-19(9-11-25)22-20(15-27(3)12-13-28(4)23(30)31)16-29(26-22)21-7-5-6-14-32-21/h16,19,21H,5-15,17-18H2,1-4H3,(H,30,31)
InChIKeyPFDDZLTYNINBNF-UHFFFAOYSA-N
XLogP4.47
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?
The IUPAC name of 2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid (CID 90461618) is 2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid.
What is the SMILES notation for 2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?
The canonical SMILES for 2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid is CN(CCN(C)C(=O)O)Cc1cn(C2CCCCO2)nc1C1CCC2(CC1)COC(C)(C)C2.
What is the InChIKey of 2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?
The InChIKey is PFDDZLTYNINBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O4/c1-24(2)17-25(18-33-24)10-8-19(9-11-25)22-20(15-27(3)12-13-28(4)23(30)31)16-29(26-22)21-7-5-6-14-32-21/h16,19,21H,5-15,17-18H2,1-4H3,(H,30,31).
What are the key properties of 2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?
2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid has a molecular weight of 462.64 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid is sourced from PubChem (CID 90461618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).