10-(3-methoxypropyl)-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione

C15H23N5O3 — CID 110175634

IUPAC10-(3-methoxypropyl)-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
SMILESCOCCCN1CCCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIInChI=1S/C15H23N5O3/c1-17-12-11(13(21)18(2)15(17)22)20-9-5-4-7-19(14(20)16-12)8-6-10-23-3/h4-10H2,1-3H3
InChIKeyVZQKDEKNRAZWOV-UHFFFAOYSA-N
MW321.38 g/mol
LogP0.07
Rot. Bonds4

About 10-(3-methoxypropyl)-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione

10-(3-methoxypropyl)-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione (PubChem CID 110175634) has the molecular formula C15H23N5O3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 10-(3-methoxypropyl)-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione.

Molecular Properties

Compound Name10-(3-methoxypropyl)-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
PubChem CID110175634
Molecular FormulaC15H23N5O3
Molecular Weight321.38 g/mol
Exact Mass321.18
IUPAC Name10-(3-methoxypropyl)-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
SMILESCOCCCN1CCCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIInChI=1S/C15H23N5O3/c1-17-12-11(13(21)18(2)15(17)22)20-9-5-4-7-19(14(20)16-12)8-6-10-23-3/h4-10H2,1-3H3
InChIKeyVZQKDEKNRAZWOV-UHFFFAOYSA-N
XLogP0.07
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-9-(3-methylsulfanylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 110175624
1,3-dimethyl-9-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride
CID 3071598
9-[2-(4-chlorophenoxy)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 11003653
1,3-dimethyl-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 10071897
9-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4898875
1,3-dimethyl-9-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 155559203
1,3-dimethyl-9-[2-[4-(2-morpholin-4-ylethoxy)phenyl]ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 127043661
3-tert-butyl-1-(2-methoxyethyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16798113
9-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 110175604
1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-ylpurine-2,6-dione
CID 30842756
7-(3-aminopropyl)-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 20846594
9-(3,5-dichlorophenyl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 72696144

Frequently Asked Questions

What is the IUPAC name of 10-(3-methoxypropyl)-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione?
The IUPAC name of 10-(3-methoxypropyl)-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione (CID 110175634) is 10-(3-methoxypropyl)-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione.
What is the SMILES notation for 10-(3-methoxypropyl)-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione?
The canonical SMILES for 10-(3-methoxypropyl)-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione is COCCCN1CCCCn2c1nc1c2c(=O)n(C)c(=O)n1C.
What is the InChIKey of 10-(3-methoxypropyl)-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione?
The InChIKey is VZQKDEKNRAZWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O3/c1-17-12-11(13(21)18(2)15(17)22)20-9-5-4-7-19(14(20)16-12)8-6-10-23-3/h4-10H2,1-3H3.
What are the key properties of 10-(3-methoxypropyl)-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione?
10-(3-methoxypropyl)-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione has a molecular weight of 321.38 g/mol, XLogP of 0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-methoxypropyl)-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione is sourced from PubChem (CID 110175634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).