2-(3-methoxypropyl)-9-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

C20H34N4O2 — CID 70768243

IUPAC2-(3-methoxypropyl)-9-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOCCCN1CC2(CCC1=O)CCN(Cc1c(C)nn(C)c1C)CC2
InChIInChI=1S/C20H34N4O2/c1-16-18(17(2)22(3)21-16)14-23-11-8-20(9-12-23)7-6-19(25)24(15-20)10-5-13-26-4/h5-15H2,1-4H3
InChIKeyKOSZFTOVKGLACC-UHFFFAOYSA-N
MW362.52 g/mol
LogP2.28
Rot. Bonds6

About 2-(3-methoxypropyl)-9-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

2-(3-methoxypropyl)-9-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70768243) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-9-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(3-methoxypropyl)-9-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70768243
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Name2-(3-methoxypropyl)-9-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOCCCN1CC2(CCC1=O)CCN(Cc1c(C)nn(C)c1C)CC2
InChIInChI=1S/C20H34N4O2/c1-16-18(17(2)22(3)21-16)14-23-11-8-20(9-12-23)7-6-19(25)24(15-20)10-5-13-26-4/h5-15H2,1-4H3
InChIKeyKOSZFTOVKGLACC-UHFFFAOYSA-N
XLogP2.28
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(3-methoxypropyl)-9-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(3-methoxypropyl)-9-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 70768243) is 2-(3-methoxypropyl)-9-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(3-methoxypropyl)-9-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(3-methoxypropyl)-9-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is COCCCN1CC2(CCC1=O)CCN(Cc1c(C)nn(C)c1C)CC2.
What is the InChIKey of 2-(3-methoxypropyl)-9-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is KOSZFTOVKGLACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-16-18(17(2)22(3)21-16)14-23-11-8-20(9-12-23)7-6-19(25)24(15-20)10-5-13-26-4/h5-15H2,1-4H3.
What are the key properties of 2-(3-methoxypropyl)-9-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
2-(3-methoxypropyl)-9-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 362.52 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-9-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70768243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).