5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C19H26N4O4 — CID 118772438

IUPAC5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2nc(CN3C[C@H]4COCC[C@@]4(O)[C@@H]4COCC[C@@H]43)cc(=O)n2[nH]1
InChIInChI=1S/C19H26N4O4/c1-12-6-17-20-14(7-18(24)23(17)21-12)9-22-8-13-10-27-5-3-19(13,25)15-11-26-4-2-16(15)22/h6-7,13,15-16,21,25H,2-5,8-11H2,1H3/t13-,15+,16-,19-/m0/s1
InChIKeyJHBYKBOUKMOXGM-YBKUAAOGSA-N
MW374.44 g/mol
LogP0.32
Rot. Bonds2

About 5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 118772438) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID118772438
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2nc(CN3C[C@H]4COCC[C@@]4(O)[C@@H]4COCC[C@@H]43)cc(=O)n2[nH]1
InChIInChI=1S/C19H26N4O4/c1-12-6-17-20-14(7-18(24)23(17)21-12)9-22-8-13-10-27-5-3-19(13,25)15-11-26-4-2-16(15)22/h6-7,13,15-16,21,25H,2-5,8-11H2,1H3/t13-,15+,16-,19-/m0/s1
InChIKeyJHBYKBOUKMOXGM-YBKUAAOGSA-N
XLogP0.32
TPSA92.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 118772438) is 5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1cc2nc(CN3C[C@H]4COCC[C@@]4(O)[C@@H]4COCC[C@@H]43)cc(=O)n2[nH]1.
What is the InChIKey of 5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JHBYKBOUKMOXGM-YBKUAAOGSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-12-6-17-20-14(7-18(24)23(17)21-12)9-22-8-13-10-27-5-3-19(13,25)15-11-26-4-2-16(15)22/h6-7,13,15-16,21,25H,2-5,8-11H2,1H3/t13-,15+,16-,19-/m0/s1.
What are the key properties of 5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 374.44 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118772438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).