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

C22H31N5O2 — CID 164696559

IUPAC(1R,2S,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(Cc3cc(=O)n4[nH]c(C)cc4n3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C22H31N5O2/c1-3-5-18-15-9-16(19-6-4-7-21(28)26(18)19)12-25(11-15)13-17-10-22(29)27-20(23-17)8-14(2)24-27/h8,10,15-16,18-19,24H,3-7,9,11-13H2,1-2H3/t15-,16+,18-,19-/m0/s1
InChIKeyKBOWOJCHNJAZMF-NBMJBFSESA-N
MW397.52 g/mol
LogP2.33
Rot. Bonds4

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

(1R,2S,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164696559) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is (1R,2S,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164696559
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name(1R,2S,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(Cc3cc(=O)n4[nH]c(C)cc4n3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C22H31N5O2/c1-3-5-18-15-9-16(19-6-4-7-21(28)26(18)19)12-25(11-15)13-17-10-22(29)27-20(23-17)8-14(2)24-27/h8,10,15-16,18-19,24H,3-7,9,11-13H2,1-2H3/t15-,16+,18-,19-/m0/s1
InChIKeyKBOWOJCHNJAZMF-NBMJBFSESA-N
XLogP2.33
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-Ethyl-8-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70723851
(6S)-2-ethyl-8-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 98286132
(6R)-2-ethyl-8-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 98286134
2-methyl-6-{[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 164692867
(1R,2S,8S,9S)-11-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 164696666
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
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)-11-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-8-yl}methyl)acetamide
CID 168463171
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 (1R,2S,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164696559) is (1R,2S,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CCC[C@H]1[C@H]2C[C@H](CN(Cc3cc(=O)n4[nH]c(C)cc4n3)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (1R,2S,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is KBOWOJCHNJAZMF-NBMJBFSESA-N. The full InChI is InChI=1S/C22H31N5O2/c1-3-5-18-15-9-16(19-6-4-7-21(28)26(18)19)12-25(11-15)13-17-10-22(29)27-20(23-17)8-14(2)24-27/h8,10,15-16,18-19,24H,3-7,9,11-13H2,1-2H3/t15-,16+,18-,19-/m0/s1.
What are the key properties of (1R,2S,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 397.52 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-11-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164696559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).