1-[2-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one

C28H33N5O3 — CID 3315070

IUPAC1-[2-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccccc1C=CC(=O)N1CCC2(CC1)CCN(C(=O)c1cnc3cc(C)nn3c1C)C2
InChIInChI=1S/C28H33N5O3/c1-4-36-24-8-6-5-7-22(24)9-10-26(34)31-14-11-28(12-15-31)13-16-32(19-28)27(35)23-18-29-25-17-20(2)30-33(25)21(23)3/h5-10,17-18H,4,11-16,19H2,1-3H3
InChIKeyAEXFEJMBZZKSHE-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.91
Rot. Bonds5

About 1-[2-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one

1-[2-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one (PubChem CID 3315070) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 1-[2-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
PubChem CID3315070
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name1-[2-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccccc1C=CC(=O)N1CCC2(CC1)CCN(C(=O)c1cnc3cc(C)nn3c1C)C2
InChIInChI=1S/C28H33N5O3/c1-4-36-24-8-6-5-7-22(24)9-10-26(34)31-14-11-28(12-15-31)13-16-32(19-28)27(35)23-18-29-25-17-20(2)30-33(25)21(23)3/h5-10,17-18H,4,11-16,19H2,1-3H3
InChIKeyAEXFEJMBZZKSHE-UHFFFAOYSA-N
XLogP3.91
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one with MolForge

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Related Compounds

1-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 3804087
methyl 2-[[8-[3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbothioyl]amino]acetate
CID 3865024
methyl (1S,6R)-6-[8-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate
CID 74229091
3-(2-ethoxyphenyl)-1-[2-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one
CID 3773312
(E)-1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 6243471
(E)-3-(2-ethoxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 115874518
(E)-3-(2-ethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
CID 8641915
methyl 1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-methylazetidine-3-carboxylate
CID 126422950
3-(2-ethoxyphenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 102603213
6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174899
N-(2,6-dimethylphenyl)-2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9021706
1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one
CID 76931953

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[2-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one (CID 3315070) is 1-[2-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[2-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[2-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one is CCOc1ccccc1C=CC(=O)N1CCC2(CC1)CCN(C(=O)c1cnc3cc(C)nn3c1C)C2.
What is the InChIKey of 1-[2-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one?
The InChIKey is AEXFEJMBZZKSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-4-36-24-8-6-5-7-22(24)9-10-26(34)31-14-11-28(12-15-31)13-16-32(19-28)27(35)23-18-29-25-17-20(2)30-33(25)21(23)3/h5-10,17-18H,4,11-16,19H2,1-3H3.
What are the key properties of 1-[2-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one?
1-[2-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one has a molecular weight of 487.60 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 3315070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).