2-methyl-5-[[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C20H27N5O2 — CID 133137784

IUPAC2-methyl-5-[[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)=CCN1C(=O)[C@@H]2CC[C@H]1CN(Cc1cc(=O)n3[nH]c(C)cc3n1)C2
InChIInChI=1S/C20H27N5O2/c1-13(2)6-7-24-17-5-4-15(20(24)27)10-23(12-17)11-16-9-19(26)25-18(21-16)8-14(3)22-25/h6,8-9,15,17,22H,4-5,7,10-12H2,1-3H3/t15-,17+/m1/s1
InChIKeyYXZVPIROXFBOTP-WBVHZDCISA-N
MW369.47 g/mol
LogP1.72
Rot. Bonds4

About 2-methyl-5-[[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-methyl-5-[[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 133137784) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-methyl-5-[[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-methyl-5-[[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID133137784
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name2-methyl-5-[[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)=CCN1C(=O)[C@@H]2CC[C@H]1CN(Cc1cc(=O)n3[nH]c(C)cc3n1)C2
InChIInChI=1S/C20H27N5O2/c1-13(2)6-7-24-17-5-4-15(20(24)27)10-23(12-17)11-16-9-19(26)25-18(21-16)8-14(3)22-25/h6,8-9,15,17,22H,4-5,7,10-12H2,1-3H3/t15-,17+/m1/s1
InChIKeyYXZVPIROXFBOTP-WBVHZDCISA-N
XLogP1.72
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-5-[[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one with MolForge

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Related Compounds

1,9-Dimethyl-4-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
CID 70718911
2-methyl-5-{[(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 70720119
6-{[(1S*,5R*)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 70764888
1,10-dimethyl-4-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70772632
5-[[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 70785574
(1S*,5R*)-6-(cyclobutylmethyl)-3-[(7-hydroxy-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72884672
5-{[(1R*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 72886760
6-{[(1S*,5R*)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 72928527
(6S)-1,10-dimethyl-4-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97116400
(6R)-1,10-dimethyl-4-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 100903509
5-[[(1R,5S)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 133111204
6-[(1R,5S)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 133117171

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-methyl-5-[[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 133137784) is 2-methyl-5-[[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-methyl-5-[[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-methyl-5-[[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC(C)=CCN1C(=O)[C@@H]2CC[C@H]1CN(Cc1cc(=O)n3[nH]c(C)cc3n1)C2.
What is the InChIKey of 2-methyl-5-[[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is YXZVPIROXFBOTP-WBVHZDCISA-N. The full InChI is InChI=1S/C20H27N5O2/c1-13(2)6-7-24-17-5-4-15(20(24)27)10-23(12-17)11-16-9-19(26)25-18(21-16)8-14(3)22-25/h6,8-9,15,17,22H,4-5,7,10-12H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of 2-methyl-5-[[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-methyl-5-[[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 369.47 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[(1R,5S)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 133137784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).