6-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C20H25N5O3 — CID 72928527

IUPAC6-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2ncc(C(=O)N3C[C@@H]4CC[C@H](C3)N(CC3CCC3)C4=O)c(=O)n2[nH]1
InChIInChI=1S/C20H25N5O3/c1-12-7-17-21-8-16(20(28)25(17)22-12)19(27)23-10-14-5-6-15(11-23)24(18(14)26)9-13-3-2-4-13/h7-8,13-15,22H,2-6,9-11H2,1H3/t14-,15+/m0/s1
InChIKeyRXCFMJXGILIPTR-LSDHHAIUSA-N
MW383.45 g/mol
LogP1.19
Rot. Bonds3

About 6-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 72928527) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 6-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID72928527
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name6-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2ncc(C(=O)N3C[C@@H]4CC[C@H](C3)N(CC3CCC3)C4=O)c(=O)n2[nH]1
InChIInChI=1S/C20H25N5O3/c1-12-7-17-21-8-16(20(28)25(17)22-12)19(27)23-10-14-5-6-15(11-23)24(18(14)26)9-13-3-2-4-13/h7-8,13-15,22H,2-6,9-11H2,1H3/t14-,15+/m0/s1
InChIKeyRXCFMJXGILIPTR-LSDHHAIUSA-N
XLogP1.19
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one with MolForge

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Related Compounds

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
(1S*,5R*)-6-(cyclobutylmethyl)-3-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70736358
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
(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
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
(1R,5S)-6-(cyclobutylmethyl)-3-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133115815
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
6-[(1R,5S)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 133128753
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
2-methyl-7-oxo-N-{cis-4-[(5-oxo-1,4-diazepan-1-yl)carbonyl]cyclohexyl}-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 169415943

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 72928527) is 6-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1cc2ncc(C(=O)N3C[C@@H]4CC[C@H](C3)N(CC3CCC3)C4=O)c(=O)n2[nH]1.
What is the InChIKey of 6-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is RXCFMJXGILIPTR-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-12-7-17-21-8-16(20(28)25(17)22-12)19(27)23-10-14-5-6-15(11-23)24(18(14)26)9-13-3-2-4-13/h7-8,13-15,22H,2-6,9-11H2,1H3/t14-,15+/m0/s1.
What are the key properties of 6-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 383.45 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 72928527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).