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

C19H29N5O2 — CID 54768115

IUPAC10-cyclooctyl-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCCCN3C2CCCCCCC2)n(C)c1=O
InChIInChI=1S/C19H29N5O2/c1-21-16-15(17(25)22(2)19(21)26)24-13-9-8-12-23(18(24)20-16)14-10-6-4-3-5-7-11-14/h14H,3-13H2,1-2H3
InChIKeyOIWPHFNDHLZVBX-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.15
Rot. Bonds1

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

10-cyclooctyl-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione (PubChem CID 54768115) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 10-cyclooctyl-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione.

Molecular Properties

Compound Name10-cyclooctyl-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
PubChem CID54768115
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name10-cyclooctyl-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCCCN3C2CCCCCCC2)n(C)c1=O
InChIInChI=1S/C19H29N5O2/c1-21-16-15(17(25)22(2)19(21)26)24-13-9-8-12-23(18(24)20-16)14-10-6-4-3-5-7-11-14/h14H,3-13H2,1-2H3
InChIKeyOIWPHFNDHLZVBX-UHFFFAOYSA-N
XLogP2.15
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 10-cyclooctyl-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione with MolForge

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Related Compounds

Denbufylline
CID 2984
Pentifylline
CID 70569
7-Butyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 70557
1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-pentyl-3,7-dihydro-1H-purine-2,6-dione
CID 3794582
7-Butyl-8-chloro-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 611711
1-Butyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
CID 70835
8-Azepan-1-yl-7-(2-azepan-1-yl-ethyl)-3-methyl-3,7-dihydro-purine-2,6-dione
CID 651611
1,3-Dimethyl-7-pentyl-8-pyrrolidin-1-yl-3,7-dihydro-purine-2,6-dione
CID 3145164
7-butyl-8-(sec-butylamino)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 664732
3,7-Dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 657695
8-(ethylamino)-7-hexyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 659424
8-Cyclohexyl-7-methyl-1,3-dipropyl-3,7-dihydro-purine-2,6-dione
CID 15627840

Frequently Asked Questions

What is the IUPAC name of 10-cyclooctyl-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione?
The IUPAC name of 10-cyclooctyl-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione (CID 54768115) is 10-cyclooctyl-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione.
What is the SMILES notation for 10-cyclooctyl-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione?
The canonical SMILES for 10-cyclooctyl-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione is Cn1c(=O)c2c(nc3n2CCCCN3C2CCCCCCC2)n(C)c1=O.
What is the InChIKey of 10-cyclooctyl-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione?
The InChIKey is OIWPHFNDHLZVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-21-16-15(17(25)22(2)19(21)26)24-13-9-8-12-23(18(24)20-16)14-10-6-4-3-5-7-11-14/h14H,3-13H2,1-2H3.
What are the key properties of 10-cyclooctyl-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione?
10-cyclooctyl-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione has a molecular weight of 359.47 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-cyclooctyl-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione is sourced from PubChem (CID 54768115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).