2-methyl-6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C16H21N5O2 — CID 56701578

IUPAC2-methyl-6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2ncc(C(=O)N3CC[C@@H]4CC[C@H](C3)N4C)c(=O)n2[nH]1
InChIInChI=1S/C16H21N5O2/c1-10-7-14-17-8-13(16(23)21(14)18-10)15(22)20-6-5-11-3-4-12(9-20)19(11)2/h7-8,11-12,18H,3-6,9H2,1-2H3/t11-,12+/m0/s1
InChIKeyDXYPLXZMWHGQEQ-NWDGAFQWSA-N
MW315.38 g/mol
LogP0.64
Rot. Bonds1

About 2-methyl-6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-methyl-6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 56701578) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 2-methyl-6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-methyl-6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID56701578
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name2-methyl-6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2ncc(C(=O)N3CC[C@@H]4CC[C@H](C3)N4C)c(=O)n2[nH]1
InChIInChI=1S/C16H21N5O2/c1-10-7-14-17-8-13(16(23)21(14)18-10)15(22)20-6-5-11-3-4-12(9-20)19(11)2/h7-8,11-12,18H,3-6,9H2,1-2H3/t11-,12+/m0/s1
InChIKeyDXYPLXZMWHGQEQ-NWDGAFQWSA-N
XLogP0.64
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-methyl-6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 56701578) is 2-methyl-6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-methyl-6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-methyl-6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1cc2ncc(C(=O)N3CC[C@@H]4CC[C@H](C3)N4C)c(=O)n2[nH]1.
What is the InChIKey of 2-methyl-6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is DXYPLXZMWHGQEQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-10-7-14-17-8-13(16(23)21(14)18-10)15(22)20-6-5-11-3-4-12(9-20)19(11)2/h7-8,11-12,18H,3-6,9H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of 2-methyl-6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-methyl-6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 315.38 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 56701578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).