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

C23H28N6O3 — CID 73280252

IUPAC1-(2-methoxyethyl)-3,9-dimethyl-7-(naphthalen-1-ylmethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCOCCN1N=C(C)CN2C3C(=O)N(Cc4cccc5ccccc45)C(=O)N(C)C3NC12
InChIInChI=1S/C23H28N6O3/c1-15-13-27-19-20(24-22(27)29(25-15)11-12-32-3)26(2)23(31)28(21(19)30)14-17-9-6-8-16-7-4-5-10-18(16)17/h4-10,19-20,22,24H,11-14H2,1-3H3
InChIKeyJACVMIAPTDPGHL-UHFFFAOYSA-N
MW436.52 g/mol
LogP1.46
Rot. Bonds5

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

1-(2-methoxyethyl)-3,9-dimethyl-7-(naphthalen-1-ylmethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 73280252) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3,9-dimethyl-7-(naphthalen-1-ylmethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3,9-dimethyl-7-(naphthalen-1-ylmethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID73280252
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name1-(2-methoxyethyl)-3,9-dimethyl-7-(naphthalen-1-ylmethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCOCCN1N=C(C)CN2C3C(=O)N(Cc4cccc5ccccc45)C(=O)N(C)C3NC12
InChIInChI=1S/C23H28N6O3/c1-15-13-27-19-20(24-22(27)29(25-15)11-12-32-3)26(2)23(31)28(21(19)30)14-17-9-6-8-16-7-4-5-10-18(16)17/h4-10,19-20,22,24H,11-14H2,1-3H3
InChIKeyJACVMIAPTDPGHL-UHFFFAOYSA-N
XLogP1.46
TPSA80.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(2-methoxyethyl)-3,9-dimethyl-7-(naphthalen-1-ylmethyl)-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

1-(2-ethoxyethyl)-7-[(2-fluorophenyl)methyl]-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 167999127
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
2-[7-[(2-fluorophenyl)methyl]-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl]acetamide
CID 73328024
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
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
9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74726121
9-(4-bromophenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 156590224
9-(4-chlorophenyl)-1-methyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73283436
7-[(2,5-dimethylphenyl)methyl]-3,9-dimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73280479
methyl 2-[7-[(2-chloro-6-fluorophenyl)methyl]-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl]acetate
CID 73259091
3,9-dimethyl-1-[(E)-3-phenylprop-2-enyl]-7-propyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 156593397
7-[(4-chlorophenyl)methyl]-3,9-dimethyl-1-(2-methylprop-2-enyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73280262

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3,9-dimethyl-7-(naphthalen-1-ylmethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 1-(2-methoxyethyl)-3,9-dimethyl-7-(naphthalen-1-ylmethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 73280252) is 1-(2-methoxyethyl)-3,9-dimethyl-7-(naphthalen-1-ylmethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 1-(2-methoxyethyl)-3,9-dimethyl-7-(naphthalen-1-ylmethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 1-(2-methoxyethyl)-3,9-dimethyl-7-(naphthalen-1-ylmethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is COCCN1N=C(C)CN2C3C(=O)N(Cc4cccc5ccccc45)C(=O)N(C)C3NC12.
What is the InChIKey of 1-(2-methoxyethyl)-3,9-dimethyl-7-(naphthalen-1-ylmethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is JACVMIAPTDPGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-15-13-27-19-20(24-22(27)29(25-15)11-12-32-3)26(2)23(31)28(21(19)30)14-17-9-6-8-16-7-4-5-10-18(16)17/h4-10,19-20,22,24H,11-14H2,1-3H3.
What are the key properties of 1-(2-methoxyethyl)-3,9-dimethyl-7-(naphthalen-1-ylmethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
1-(2-methoxyethyl)-3,9-dimethyl-7-(naphthalen-1-ylmethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 436.52 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3,9-dimethyl-7-(naphthalen-1-ylmethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 73280252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).