8-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

C20H34N4O2 — CID 70770274

IUPAC8-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCOCCN1CC2(CCCN(Cc3cc(C(C)(C)C)n[nH]3)C2)CCC1=O
InChIInChI=1S/C20H34N4O2/c1-19(2,3)17-12-16(21-22-17)13-23-9-5-7-20(14-23)8-6-18(25)24(15-20)10-11-26-4/h12H,5-11,13-15H2,1-4H3,(H,21,22)
InChIKeyKSHMRMPWRHBXIL-UHFFFAOYSA-N
MW362.52 g/mol
LogP2.56
Rot. Bonds5

About 8-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

8-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70770274) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 8-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name8-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70770274
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Name8-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCOCCN1CC2(CCCN(Cc3cc(C(C)(C)C)n[nH]3)C2)CCC1=O
InChIInChI=1S/C20H34N4O2/c1-19(2,3)17-12-16(21-22-17)13-23-9-5-7-20(14-23)8-6-18(25)24(15-20)10-11-26-4/h12H,5-11,13-15H2,1-4H3,(H,21,22)
InChIKeyKSHMRMPWRHBXIL-UHFFFAOYSA-N
XLogP2.56
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 8-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 70770274) is 8-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 8-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 8-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one is COCCN1CC2(CCCN(Cc3cc(C(C)(C)C)n[nH]3)C2)CCC1=O.
What is the InChIKey of 8-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is KSHMRMPWRHBXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-19(2,3)17-12-16(21-22-17)13-23-9-5-7-20(14-23)8-6-18(25)24(15-20)10-11-26-4/h12H,5-11,13-15H2,1-4H3,(H,21,22).
What are the key properties of 8-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one?
8-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 362.52 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70770274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).