2-methyl-6-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C22H31N5O2 — CID 164692867

IUPAC2-methyl-6-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cnc4cc(C)[nH]n4c3=O)C2)[C@@H]2CCCCN21
InChIInChI=1S/C22H31N5O2/c1-3-6-18-15-10-16(19-7-4-5-8-26(18)19)13-25(12-15)21(28)17-11-23-20-9-14(2)24-27(20)22(17)29/h9,11,15-16,18-19,24H,3-8,10,12-13H2,1-2H3/t15-,16+,18-,19-/m0/s1
InChIKeyQHTVPGRZOWXGSB-NBMJBFSESA-N
MW397.52 g/mol
LogP2.45
Rot. Bonds3

About 2-methyl-6-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-methyl-6-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 164692867) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-methyl-6-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-methyl-6-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID164692867
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name2-methyl-6-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cnc4cc(C)[nH]n4c3=O)C2)[C@@H]2CCCCN21
InChIInChI=1S/C22H31N5O2/c1-3-6-18-15-10-16(19-7-4-5-8-26(18)19)13-25(12-15)21(28)17-11-23-20-9-14(2)24-27(20)22(17)29/h9,11,15-16,18-19,24H,3-8,10,12-13H2,1-2H3/t15-,16+,18-,19-/m0/s1
InChIKeyQHTVPGRZOWXGSB-NBMJBFSESA-N
XLogP2.45
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-6-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one with MolForge

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Related Compounds

6-{[4-(1-azabicyclo[2.2.2]oct-3-yl)-1-piperazinyl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 70730595
6-[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazine-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98296895
6-[4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazine-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98296896
(1R,2S,8S,9S)-11-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 164696559
3-{[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one formate
CID 165419296
6-{[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 166613483
6-methyl-3-{[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
CID 166619036
2-methyl-5-{[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4(3H)-pyrimidinone
CID 166620242
2-methyl-7-oxo-N-{[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-8-yl]methyl}-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide hydrochloride
CID 168062402
N-[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-8-ylmethyl]-7-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide dihydrochloride
CID 168068380
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;dihydrochloride
CID 171325795
2-methyl-7-oxo-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide;hydrochloride
CID 171708555

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-methyl-6-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 164692867) is 2-methyl-6-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-methyl-6-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-methyl-6-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is CCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cnc4cc(C)[nH]n4c3=O)C2)[C@@H]2CCCCN21.
What is the InChIKey of 2-methyl-6-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is QHTVPGRZOWXGSB-NBMJBFSESA-N. The full InChI is InChI=1S/C22H31N5O2/c1-3-6-18-15-10-16(19-7-4-5-8-26(18)19)13-25(12-15)21(28)17-11-23-20-9-14(2)24-27(20)22(17)29/h9,11,15-16,18-19,24H,3-8,10,12-13H2,1-2H3/t15-,16+,18-,19-/m0/s1.
What are the key properties of 2-methyl-6-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-methyl-6-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 397.52 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 164692867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).