7-[5-[(3R)-3-cyclohexyl-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 hydrogen

C25H32N8O — CID 145171898

IUPAC7-[5-[(3R)-3-cyclohexyl-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 hydrogen
SMILESO=C1NCC2CN(c3ncc(-c4ccc5nc6n(c5n4)[C@@H](C4CCCCC4)CC6)cn3)CCN12.[H][H]
InChIInChI=1S/C25H30N8O.H2/c34-25-28-14-18-15-31(10-11-32(18)25)24-26-12-17(13-27-24)19-6-7-20-23(30-19)33-21(8-9-22(33)29-20)16-4-2-1-3-5-16;/h6-7,12-13,16,18,21H,1-5,8-11,14-15H2,(H,28,34);1H/t18?,21-;/m1./s1
InChIKeyXTEXPQVUVBXSSJ-MVOYJEMWSA-N
MW460.59 g/mol
LogP3.42
Rot. Bonds3

About 7-[5-[(3R)-3-cyclohexyl-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 hydrogen

7-[5-[(3R)-3-cyclohexyl-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 hydrogen (PubChem CID 145171898) has the molecular formula C25H32N8O and a molecular weight of 460.59 g/mol. Its IUPAC name is 7-[5-[(3R)-3-cyclohexyl-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 hydrogen.

Molecular Properties

Compound Name7-[5-[(3R)-3-cyclohexyl-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 hydrogen
PubChem CID145171898
Molecular FormulaC25H32N8O
Molecular Weight460.59 g/mol
Exact Mass460.27
IUPAC Name7-[5-[(3R)-3-cyclohexyl-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 hydrogen
SMILESO=C1NCC2CN(c3ncc(-c4ccc5nc6n(c5n4)[C@@H](C4CCCCC4)CC6)cn3)CCN12.[H][H]
InChIInChI=1S/C25H30N8O.H2/c34-25-28-14-18-15-31(10-11-32(18)25)24-26-12-17(13-27-24)19-6-7-20-23(30-19)33-21(8-9-22(33)29-20)16-4-2-1-3-5-16;/h6-7,12-13,16,18,21H,1-5,8-11,14-15H2,(H,28,34);1H/t18?,21-;/m1./s1
InChIKeyXTEXPQVUVBXSSJ-MVOYJEMWSA-N
XLogP3.42
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[5-[(3R)-3-cyclohexyl-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 hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[(3R)-3-cyclohexyl-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 hydrogen?
The IUPAC name of 7-[5-[(3R)-3-cyclohexyl-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 hydrogen (CID 145171898) is 7-[5-[(3R)-3-cyclohexyl-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 hydrogen.
What is the SMILES notation for 7-[5-[(3R)-3-cyclohexyl-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 hydrogen?
The canonical SMILES for 7-[5-[(3R)-3-cyclohexyl-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 hydrogen is O=C1NCC2CN(c3ncc(-c4ccc5nc6n(c5n4)[C@@H](C4CCCCC4)CC6)cn3)CCN12.[H][H].
What is the InChIKey of 7-[5-[(3R)-3-cyclohexyl-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 hydrogen?
The InChIKey is XTEXPQVUVBXSSJ-MVOYJEMWSA-N. The full InChI is InChI=1S/C25H30N8O.H2/c34-25-28-14-18-15-31(10-11-32(18)25)24-26-12-17(13-27-24)19-6-7-20-23(30-19)33-21(8-9-22(33)29-20)16-4-2-1-3-5-16;/h6-7,12-13,16,18,21H,1-5,8-11,14-15H2,(H,28,34);1H/t18?,21-;/m1./s1.
What are the key properties of 7-[5-[(3R)-3-cyclohexyl-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 hydrogen?
7-[5-[(3R)-3-cyclohexyl-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 hydrogen has a molecular weight of 460.59 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(3R)-3-cyclohexyl-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 hydrogen is sourced from PubChem (CID 145171898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).