2-(3-methylbut-2-enyl)-8-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

C21H29N5O2 — CID 72886238

IUPAC2-(3-methylbut-2-enyl)-8-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCC(C)=CCN1CC2(CCN(Cc3cc(=O)n4[nH]c(C)cc4n3)CC2)CC1=O
InChIInChI=1S/C21H29N5O2/c1-15(2)4-7-25-14-21(12-20(25)28)5-8-24(9-6-21)13-17-11-19(27)26-18(22-17)10-16(3)23-26/h4,10-11,23H,5-9,12-14H2,1-3H3
InChIKeySKCDLJMCSZUYBU-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.11
Rot. Bonds4

About 2-(3-methylbut-2-enyl)-8-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

2-(3-methylbut-2-enyl)-8-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 72886238) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-(3-methylbut-2-enyl)-8-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-(3-methylbut-2-enyl)-8-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
PubChem CID72886238
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name2-(3-methylbut-2-enyl)-8-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCC(C)=CCN1CC2(CCN(Cc3cc(=O)n4[nH]c(C)cc4n3)CC2)CC1=O
InChIInChI=1S/C21H29N5O2/c1-15(2)4-7-25-14-21(12-20(25)28)5-8-24(9-6-21)13-17-11-19(27)26-18(22-17)10-16(3)23-26/h4,10-11,23H,5-9,12-14H2,1-3H3
InChIKeySKCDLJMCSZUYBU-UHFFFAOYSA-N
XLogP2.11
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-enyl)-8-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 2-(3-methylbut-2-enyl)-8-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one (CID 72886238) is 2-(3-methylbut-2-enyl)-8-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-(3-methylbut-2-enyl)-8-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-(3-methylbut-2-enyl)-8-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one is CC(C)=CCN1CC2(CCN(Cc3cc(=O)n4[nH]c(C)cc4n3)CC2)CC1=O.
What is the InChIKey of 2-(3-methylbut-2-enyl)-8-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is SKCDLJMCSZUYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-15(2)4-7-25-14-21(12-20(25)28)5-8-24(9-6-21)13-17-11-19(27)26-18(22-17)10-16(3)23-26/h4,10-11,23H,5-9,12-14H2,1-3H3.
What are the key properties of 2-(3-methylbut-2-enyl)-8-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one?
2-(3-methylbut-2-enyl)-8-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 383.50 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enyl)-8-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 72886238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).