2-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone

C23H39N5O2 — CID 91912118

IUPAC2-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
SMILESCc1cc(C)n(CC(=O)N2CCC3(CC2)CC(N2CCN(C(C)C)CC2)CCO3)n1
InChIInChI=1S/C23H39N5O2/c1-18(2)25-10-12-26(13-11-25)21-5-14-30-23(16-21)6-8-27(9-7-23)22(29)17-28-20(4)15-19(3)24-28/h15,18,21H,5-14,16-17H2,1-4H3
InChIKeyRRBCYIIWDHMLDA-UHFFFAOYSA-N
MW417.60 g/mol
LogP2.07
Rot. Bonds4

About 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone

2-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone (PubChem CID 91912118) has the molecular formula C23H39N5O2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
PubChem CID91912118
Molecular FormulaC23H39N5O2
Molecular Weight417.60 g/mol
Exact Mass417.31
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
SMILESCc1cc(C)n(CC(=O)N2CCC3(CC2)CC(N2CCN(C(C)C)CC2)CCO3)n1
InChIInChI=1S/C23H39N5O2/c1-18(2)25-10-12-26(13-11-25)21-5-14-30-23(16-21)6-8-27(9-7-23)22(29)17-28-20(4)15-19(3)24-28/h15,18,21H,5-14,16-17H2,1-4H3
InChIKeyRRBCYIIWDHMLDA-UHFFFAOYSA-N
XLogP2.07
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-N-(oxan-4-yl)acetamide
CID 53623838
3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-1-propanone
CID 91907696
1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undec-9-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-propanone
CID 91907712
(1,3-dimethyl-1H-pyrazol-5-yl)(4-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)methanone
CID 91917948
3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undec-9-yl]-1-propanone
CID 91918161
1-[4-(diethylamino)-1-oxa-9-azaspiro[5.5]undec-9-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-propanone
CID 91919113
9-(1,5-Dimethyl-1H-pyrazole-3-carbonyl)-4-[4-(2-methylpropyl)piperazin-1-YL]-1-oxa-9-azaspiro[5.5]undecane
CID 124053673
N-cyclopropyl-N-[9-(1,5-dimethylpyrazole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 124072916
2-(3,5-Dimethylpyrazol-1-yl)-1-[2-methyl-3-(morpholin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 124075236
2-[9-[2-[5-Methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-morpholin-4-ylethanone
CID 124056670
1-[4-[2-(Cyclopropylmethoxy)ethyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 132445048
8-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-1-oxa-8-azaspiro[4.5]decane
CID 56868066

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone (CID 91912118) is 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone is Cc1cc(C)n(CC(=O)N2CCC3(CC2)CC(N2CCN(C(C)C)CC2)CCO3)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
The InChIKey is RRBCYIIWDHMLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2/c1-18(2)25-10-12-26(13-11-25)21-5-14-30-23(16-21)6-8-27(9-7-23)22(29)17-28-20(4)15-19(3)24-28/h15,18,21H,5-14,16-17H2,1-4H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
2-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone has a molecular weight of 417.60 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-propan-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone is sourced from PubChem (CID 91912118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).