1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one

C21H33N3O3 — CID 91907712

IUPAC1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2CCC3(CC2)CC(OCC2CC2)CCO3)n1
InChIInChI=1S/C21H33N3O3/c1-16-13-17(2)24(22-16)9-5-20(25)23-10-7-21(8-11-23)14-19(6-12-27-21)26-15-18-3-4-18/h13,18-19H,3-12,14-15H2,1-2H3
InChIKeyCFWYCAUREIYVQX-UHFFFAOYSA-N
MW375.51 g/mol
LogP2.86
Rot. Bonds6

About 1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one

1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one (PubChem CID 91907712) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
PubChem CID91907712
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2CCC3(CC2)CC(OCC2CC2)CCO3)n1
InChIInChI=1S/C21H33N3O3/c1-16-13-17(2)24(22-16)9-5-20(25)23-10-7-21(8-11-23)14-19(6-12-27-21)26-15-18-3-4-18/h13,18-19H,3-12,14-15H2,1-2H3
InChIKeyCFWYCAUREIYVQX-UHFFFAOYSA-N
XLogP2.86
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-1-propanone
CID 91907696
2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(4-isopropylpiperazino)-1-oxa-9-azaspiro[5.5]undec-9-yl]-1-ethanone
CID 91912118
(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
rac-(4aS,6aS,10aS,10bS)-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]decahydro-1H,10aH-dipyrano[4,3-b:4',3'-d]pyridin-10a-ol
CID 119071245
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
N-{(2R*,4S*,6R*)-2-cyclohexyl-6-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]tetrahydro-2H-pyran-4-yl}acetamide
CID 50956091
8-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-1-oxa-8-azaspiro[4.5]decane
CID 56868066
[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undec-9-yl](1,3-dimethyl-1H-pyrazol-5-yl)methanone
CID 91917991
N-cyclopropyl-N-{9-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undec-4-yl}-N'-ethylurea
CID 91919860
2-(3,5-Dimethyl-1H-pyrazol-1-YL)-1-{4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-YL}ethan-1-one
CID 124051652

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one (CID 91907712) is 1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one is Cc1cc(C)n(CCC(=O)N2CCC3(CC2)CC(OCC2CC2)CCO3)n1.
What is the InChIKey of 1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The InChIKey is CFWYCAUREIYVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-16-13-17(2)24(22-16)9-5-20(25)23-10-7-21(8-11-23)14-19(6-12-27-21)26-15-18-3-4-18/h13,18-19H,3-12,14-15H2,1-2H3.
What are the key properties of 1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one has a molecular weight of 375.51 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 91907712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).