6-[3-(azepan-1-yl)propyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C19H30N6O2 — CID 73259686

IUPAC6-[3-(azepan-1-yl)propyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1CCCN1CCCCCC1
InChIInChI=1S/C19H30N6O2/c1-13-14(2)25-15-16(22(3)19(27)21-17(15)26)20-18(25)24(13)12-8-11-23-9-6-4-5-7-10-23/h15-16H,4-12H2,1-3H3,(H,21,26,27)
InChIKeyGZYHMUFIMPOPEK-UHFFFAOYSA-N
MW374.49 g/mol
LogP1.37
Rot. Bonds4

About 6-[3-(azepan-1-yl)propyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-[3-(azepan-1-yl)propyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73259686) has the molecular formula C19H30N6O2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 6-[3-(azepan-1-yl)propyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[3-(azepan-1-yl)propyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73259686
Molecular FormulaC19H30N6O2
Molecular Weight374.49 g/mol
Exact Mass374.24
IUPAC Name6-[3-(azepan-1-yl)propyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1CCCN1CCCCCC1
InChIInChI=1S/C19H30N6O2/c1-13-14(2)25-15-16(22(3)19(27)21-17(15)26)20-18(25)24(13)12-8-11-23-9-6-4-5-7-10-23/h15-16H,4-12H2,1-3H3,(H,21,26,27)
InChIKeyGZYHMUFIMPOPEK-UHFFFAOYSA-N
XLogP1.37
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,3,9-trimethyl-6,7,8,9,10,11a-hexahydro-4aH-purino[7,8-a][1,3]diazepine-2,4-dione
CID 357305
3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide
CID 136477558
6-acetyl-2-[(5R)-5-aminohexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 9968283
6-acetyl-2-[(5S)-5-aminohexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 10132593
4,7,8-Trimethyl-6-(2-methylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73257125
4,7,8-Trimethyl-6-(3-piperidin-1-ylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73258412
6-[3-(Azepan-1-yl)propyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73259112
4,7-Dimethyl-6-(3-piperidin-1-ylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73259127
1-[3-(4,7,8-Trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)propyl]piperidine-4-carboxamide
CID 73259524
6-Butyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280924
6-Hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280926
4,7,8-Trimethyl-6-[2-(3-methylpiperidin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284272

Frequently Asked Questions

What is the IUPAC name of 6-[3-(azepan-1-yl)propyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[3-(azepan-1-yl)propyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73259686) is 6-[3-(azepan-1-yl)propyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[3-(azepan-1-yl)propyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[3-(azepan-1-yl)propyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1CCCN1CCCCCC1.
What is the InChIKey of 6-[3-(azepan-1-yl)propyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is GZYHMUFIMPOPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2/c1-13-14(2)25-15-16(22(3)19(27)21-17(15)26)20-18(25)24(13)12-8-11-23-9-6-4-5-7-10-23/h15-16H,4-12H2,1-3H3,(H,21,26,27).
What are the key properties of 6-[3-(azepan-1-yl)propyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-[3-(azepan-1-yl)propyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 374.49 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(azepan-1-yl)propyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73259686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).