(8aR)-7-[5-[(3R)-3-phenyl-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C25H24N8O2 — CID 122621396

IUPAC(8aR)-7-[5-[(3R)-3-phenyl-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C1NC[C@@H]2CN(c3ncc(-c4ccc5nc6c(n5n4)[C@@H](c4ccccc4)COC6)cn3)CCN12
InChIInChI=1S/C25H24N8O2/c34-25-28-12-18-13-31(8-9-32(18)25)24-26-10-17(11-27-24)20-6-7-22-29-21-15-35-14-19(23(21)33(22)30-20)16-4-2-1-3-5-16/h1-7,10-11,18-19H,8-9,12-15H2,(H,28,34)/t18-,19-/m1/s1
InChIKeySGNZHMMLWIARRM-RTBURBONSA-N
MW468.52 g/mol
LogP2.06
Rot. Bonds3

About (8aR)-7-[5-[(3R)-3-phenyl-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

(8aR)-7-[5-[(3R)-3-phenyl-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 122621396) has the molecular formula C25H24N8O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is (8aR)-7-[5-[(3R)-3-phenyl-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aR)-7-[5-[(3R)-3-phenyl-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID122621396
Molecular FormulaC25H24N8O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC Name(8aR)-7-[5-[(3R)-3-phenyl-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C1NC[C@@H]2CN(c3ncc(-c4ccc5nc6c(n5n4)[C@@H](c4ccccc4)COC6)cn3)CCN12
InChIInChI=1S/C25H24N8O2/c34-25-28-12-18-13-31(8-9-32(18)25)24-26-10-17(11-27-24)20-6-7-22-29-21-15-35-14-19(23(21)33(22)30-20)16-4-2-1-3-5-16/h1-7,10-11,18-19H,8-9,12-15H2,(H,28,34)/t18-,19-/m1/s1
InChIKeySGNZHMMLWIARRM-RTBURBONSA-N
XLogP2.06
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (8aR)-7-[5-[(3R)-3-phenyl-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aR)-7-[5-[(3R)-3-phenyl-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of (8aR)-7-[5-[(3R)-3-phenyl-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 122621396) is (8aR)-7-[5-[(3R)-3-phenyl-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for (8aR)-7-[5-[(3R)-3-phenyl-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for (8aR)-7-[5-[(3R)-3-phenyl-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is O=C1NC[C@@H]2CN(c3ncc(-c4ccc5nc6c(n5n4)[C@@H](c4ccccc4)COC6)cn3)CCN12.
What is the InChIKey of (8aR)-7-[5-[(3R)-3-phenyl-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is SGNZHMMLWIARRM-RTBURBONSA-N. The full InChI is InChI=1S/C25H24N8O2/c34-25-28-12-18-13-31(8-9-32(18)25)24-26-10-17(11-27-24)20-6-7-22-29-21-15-35-14-19(23(21)33(22)30-20)16-4-2-1-3-5-16/h1-7,10-11,18-19H,8-9,12-15H2,(H,28,34)/t18-,19-/m1/s1.
What are the key properties of (8aR)-7-[5-[(3R)-3-phenyl-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
(8aR)-7-[5-[(3R)-3-phenyl-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 468.52 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-7-[5-[(3R)-3-phenyl-5-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 122621396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).