1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one

C21H36N4O — CID 56912204

IUPAC1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
SMILESCc1[nH]nc(CCC(=O)N2CCC3(CCCN(CC(C)(C)C)C3)C2)c1C
InChIInChI=1S/C21H36N4O/c1-16-17(2)22-23-18(16)7-8-19(26)25-12-10-21(15-25)9-6-11-24(14-21)13-20(3,4)5/h6-15H2,1-5H3,(H,22,23)
InChIKeyDPVVSZNUISLCJC-UHFFFAOYSA-N
MW360.55 g/mol
LogP3.32
Rot. Bonds4

About 1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one

1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one (PubChem CID 56912204) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is 1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
PubChem CID56912204
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
SMILESCc1[nH]nc(CCC(=O)N2CCC3(CCCN(CC(C)(C)C)C3)C2)c1C
InChIInChI=1S/C21H36N4O/c1-16-17(2)22-23-18(16)7-8-19(26)25-12-10-21(15-25)9-6-11-24(14-21)13-20(3,4)5/h6-15H2,1-5H3,(H,22,23)
InChIKeyDPVVSZNUISLCJC-UHFFFAOYSA-N
XLogP3.32
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one?
The IUPAC name of 1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one (CID 56912204) is 1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one?
The canonical SMILES for 1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one is Cc1[nH]nc(CCC(=O)N2CCC3(CCCN(CC(C)(C)C)C3)C2)c1C.
What is the InChIKey of 1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one?
The InChIKey is DPVVSZNUISLCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O/c1-16-17(2)22-23-18(16)7-8-19(26)25-12-10-21(15-25)9-6-11-24(14-21)13-20(3,4)5/h6-15H2,1-5H3,(H,22,23).
What are the key properties of 1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one?
1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one has a molecular weight of 360.55 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one is sourced from PubChem (CID 56912204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).