1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one

C20H34N4O — CID 45221659

IUPAC1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccnn1CCC(=O)N1CCC2(CCCN(CC(C)(C)C)C2)C1
InChIInChI=1S/C20H34N4O/c1-17-6-10-21-24(17)12-7-18(25)23-13-9-20(16-23)8-5-11-22(15-20)14-19(2,3)4/h6,10H,5,7-9,11-16H2,1-4H3
InChIKeyKAIXRYVGVLFNPS-UHFFFAOYSA-N
MW346.52 g/mol
LogP2.94
Rot. Bonds4

About 1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one

1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one (PubChem CID 45221659) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
PubChem CID45221659
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccnn1CCC(=O)N1CCC2(CCCN(CC(C)(C)C)C2)C1
InChIInChI=1S/C20H34N4O/c1-17-6-10-21-24(17)12-7-18(25)23-13-9-20(16-23)8-5-11-22(15-20)14-19(2,3)4/h6,10H,5,7-9,11-16H2,1-4H3
InChIKeyKAIXRYVGVLFNPS-UHFFFAOYSA-N
XLogP2.94
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-(5-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one (CID 45221659) is 1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one is Cc1ccnn1CCC(=O)N1CCC2(CCCN(CC(C)(C)C)C2)C1.
What is the InChIKey of 1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The InChIKey is KAIXRYVGVLFNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-17-6-10-21-24(17)12-7-18(25)23-13-9-20(16-23)8-5-11-22(15-20)14-19(2,3)4/h6,10H,5,7-9,11-16H2,1-4H3.
What are the key properties of 1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
1-[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one has a molecular weight of 346.52 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-(5-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 45221659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).