(8aS)-7-[5-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C20H22N8O — CID 135173387

IUPAC(8aS)-7-[5-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESC[C@H]1CCc2nc3ccc(-c4cnc(N5CCN6C(=O)NC[C@H]6C5)nc4)nc3n21
InChIInChI=1S/C20H22N8O/c1-12-2-5-17-24-16-4-3-15(25-18(16)28(12)17)13-8-21-19(22-9-13)26-6-7-27-14(11-26)10-23-20(27)29/h3-4,8-9,12,14H,2,5-7,10-11H2,1H3,(H,23,29)/t12-,14-/m0/s1
InChIKeyOJWVGCXGBCEDHE-JSGCOSHPSA-N
MW390.45 g/mol
LogP1.61
Rot. Bonds2

About (8aS)-7-[5-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

(8aS)-7-[5-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 135173387) has the molecular formula C20H22N8O and a molecular weight of 390.45 g/mol. Its IUPAC name is (8aS)-7-[5-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aS)-7-[5-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID135173387
Molecular FormulaC20H22N8O
Molecular Weight390.45 g/mol
Exact Mass390.19
IUPAC Name(8aS)-7-[5-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESC[C@H]1CCc2nc3ccc(-c4cnc(N5CCN6C(=O)NC[C@H]6C5)nc4)nc3n21
InChIInChI=1S/C20H22N8O/c1-12-2-5-17-24-16-4-3-15(25-18(16)28(12)17)13-8-21-19(22-9-13)26-6-7-27-14(11-26)10-23-20(27)29/h3-4,8-9,12,14H,2,5-7,10-11H2,1H3,(H,23,29)/t12-,14-/m0/s1
InChIKeyOJWVGCXGBCEDHE-JSGCOSHPSA-N
XLogP1.61
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (8aS)-7-[5-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-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 (8aS)-7-[5-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of (8aS)-7-[5-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 135173387) is (8aS)-7-[5-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for (8aS)-7-[5-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for (8aS)-7-[5-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is C[C@H]1CCc2nc3ccc(-c4cnc(N5CCN6C(=O)NC[C@H]6C5)nc4)nc3n21.
What is the InChIKey of (8aS)-7-[5-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is OJWVGCXGBCEDHE-JSGCOSHPSA-N. The full InChI is InChI=1S/C20H22N8O/c1-12-2-5-17-24-16-4-3-15(25-18(16)28(12)17)13-8-21-19(22-9-13)26-6-7-27-14(11-26)10-23-20(27)29/h3-4,8-9,12,14H,2,5-7,10-11H2,1H3,(H,23,29)/t12-,14-/m0/s1.
What are the key properties of (8aS)-7-[5-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
(8aS)-7-[5-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 390.45 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-[5-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 135173387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).