3-tert-butyl-7,9-dimethyl-1-(3-phenylpropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

C22H32N6O2 — CID 73284328

IUPAC3-tert-butyl-7,9-dimethyl-1-(3-phenylpropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCN1C(=O)C2C(NC3N(CCCc4ccccc4)N=C(C(C)(C)C)CN23)N(C)C1=O
InChIInChI=1S/C22H32N6O2/c1-22(2,3)16-14-27-17-18(25(4)21(30)26(5)19(17)29)23-20(27)28(24-16)13-9-12-15-10-7-6-8-11-15/h6-8,10-11,17-18,20,23H,9,12-14H2,1-5H3
InChIKeyHBNVLZIBGQGUOW-UHFFFAOYSA-N
MW412.54 g/mol
LogP1.74
Rot. Bonds4

About 3-tert-butyl-7,9-dimethyl-1-(3-phenylpropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

3-tert-butyl-7,9-dimethyl-1-(3-phenylpropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 73284328) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 3-tert-butyl-7,9-dimethyl-1-(3-phenylpropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name3-tert-butyl-7,9-dimethyl-1-(3-phenylpropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID73284328
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name3-tert-butyl-7,9-dimethyl-1-(3-phenylpropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCN1C(=O)C2C(NC3N(CCCc4ccccc4)N=C(C(C)(C)C)CN23)N(C)C1=O
InChIInChI=1S/C22H32N6O2/c1-22(2,3)16-14-27-17-18(25(4)21(30)26(5)19(17)29)23-20(27)28(24-16)13-9-12-15-10-7-6-8-11-15/h6-8,10-11,17-18,20,23H,9,12-14H2,1-5H3
InChIKeyHBNVLZIBGQGUOW-UHFFFAOYSA-N
XLogP1.74
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-tert-butyl-7,9-dimethyl-1-(3-phenylpropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione with MolForge

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Related Compounds

7,9-dimethyl-3-phenyl-1-(2-phenylethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73327423
1-benzyl-7,9-dimethyl-3-phenyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 78378206
7,9-dimethyl-1-[(4-methylphenyl)methyl]-3-phenyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73280278
7,9-dimethyl-3-phenyl-1-[(E)-3-phenylprop-2-enyl]-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 156593280
3-(4-chlorophenyl)-1-ethyl-7,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 78334484
7-benzyl-1-ethyl-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73281183
7-benzyl-3,9-dimethyl-1-(2-piperidin-1-ylethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73395846
2-(7-benzyl-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetic acid
CID 73402126
1-methyl-3,9-bis(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78203108
1-methyl-9-(3-methylphenyl)-3-(3-phenylpropyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78356980
1,3-dimethyl-8-(4-phenylpiperazin-1-yl)-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78202606
7-hydroxy-9-(3-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74686361

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7,9-dimethyl-1-(3-phenylpropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 3-tert-butyl-7,9-dimethyl-1-(3-phenylpropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 73284328) is 3-tert-butyl-7,9-dimethyl-1-(3-phenylpropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 3-tert-butyl-7,9-dimethyl-1-(3-phenylpropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 3-tert-butyl-7,9-dimethyl-1-(3-phenylpropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CN1C(=O)C2C(NC3N(CCCc4ccccc4)N=C(C(C)(C)C)CN23)N(C)C1=O.
What is the InChIKey of 3-tert-butyl-7,9-dimethyl-1-(3-phenylpropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is HBNVLZIBGQGUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-22(2,3)16-14-27-17-18(25(4)21(30)26(5)19(17)29)23-20(27)28(24-16)13-9-12-15-10-7-6-8-11-15/h6-8,10-11,17-18,20,23H,9,12-14H2,1-5H3.
What are the key properties of 3-tert-butyl-7,9-dimethyl-1-(3-phenylpropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
3-tert-butyl-7,9-dimethyl-1-(3-phenylpropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 412.54 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7,9-dimethyl-1-(3-phenylpropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 73284328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).