3-butyl-10-(4-ethoxyphenyl)-1-methyl-4a,6,7,8,9,11a-hexahydropurino[7,8-a][1,3]diazepine-2,4-dione

C22H31N5O3 — CID 78461519

IUPAC3-butyl-10-(4-ethoxyphenyl)-1-methyl-4a,6,7,8,9,11a-hexahydropurino[7,8-a][1,3]diazepine-2,4-dione
SMILESCCCCN1C(=O)C2C(N=C3N(c4ccc(OCC)cc4)CCCCN32)N(C)C1=O
InChIInChI=1S/C22H31N5O3/c1-4-6-13-27-20(28)18-19(24(3)22(27)29)23-21-25(14-7-8-15-26(18)21)16-9-11-17(12-10-16)30-5-2/h9-12,18-19H,4-8,13-15H2,1-3H3
InChIKeyGOHVYSDCLXQTRN-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.75
Rot. Bonds6

About 3-butyl-10-(4-ethoxyphenyl)-1-methyl-4a,6,7,8,9,11a-hexahydropurino[7,8-a][1,3]diazepine-2,4-dione

3-butyl-10-(4-ethoxyphenyl)-1-methyl-4a,6,7,8,9,11a-hexahydropurino[7,8-a][1,3]diazepine-2,4-dione (PubChem CID 78461519) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-butyl-10-(4-ethoxyphenyl)-1-methyl-4a,6,7,8,9,11a-hexahydropurino[7,8-a][1,3]diazepine-2,4-dione.

Molecular Properties

Compound Name3-butyl-10-(4-ethoxyphenyl)-1-methyl-4a,6,7,8,9,11a-hexahydropurino[7,8-a][1,3]diazepine-2,4-dione
PubChem CID78461519
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name3-butyl-10-(4-ethoxyphenyl)-1-methyl-4a,6,7,8,9,11a-hexahydropurino[7,8-a][1,3]diazepine-2,4-dione
SMILESCCCCN1C(=O)C2C(N=C3N(c4ccc(OCC)cc4)CCCCN32)N(C)C1=O
InChIInChI=1S/C22H31N5O3/c1-4-6-13-27-20(28)18-19(24(3)22(27)29)23-21-25(14-7-8-15-26(18)21)16-9-11-17(12-10-16)30-5-2/h9-12,18-19H,4-8,13-15H2,1-3H3
InChIKeyGOHVYSDCLXQTRN-UHFFFAOYSA-N
XLogP2.75
TPSA68.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-butyl-10-(4-ethoxyphenyl)-1-methyl-4a,6,7,8,9,11a-hexahydropurino[7,8-a][1,3]diazepine-2,4-dione with MolForge

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Related Compounds

10-(4-ethoxyphenyl)-1-methyl-3-prop-2-enyl-4a,6,7,8,9,11a-hexahydropurino[7,8-a][1,3]diazepine-2,4-dione
CID 78305619
6-(4-methoxyphenyl)-4-methyl-2-propyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78302960
6-(4-ethoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369485
6-(4-methoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78203278
ethyl 4-[4-methyl-1,3-dioxo-2-(3-phenylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-6-yl]benzoate
CID 78369501
6-(4-ethoxyphenyl)-4,7-dimethyl-2-(3-phenylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 156590292
2-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369445
2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetic acid
CID 78413797
2-[(4-bromophenyl)methyl]-6-(4-ethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 73281507
6-(4-ethoxyphenyl)-4,7-dimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281328
6-(4-ethoxyphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78305219
6-(3-methoxyphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369249

Frequently Asked Questions

What is the IUPAC name of 3-butyl-10-(4-ethoxyphenyl)-1-methyl-4a,6,7,8,9,11a-hexahydropurino[7,8-a][1,3]diazepine-2,4-dione?
The IUPAC name of 3-butyl-10-(4-ethoxyphenyl)-1-methyl-4a,6,7,8,9,11a-hexahydropurino[7,8-a][1,3]diazepine-2,4-dione (CID 78461519) is 3-butyl-10-(4-ethoxyphenyl)-1-methyl-4a,6,7,8,9,11a-hexahydropurino[7,8-a][1,3]diazepine-2,4-dione.
What is the SMILES notation for 3-butyl-10-(4-ethoxyphenyl)-1-methyl-4a,6,7,8,9,11a-hexahydropurino[7,8-a][1,3]diazepine-2,4-dione?
The canonical SMILES for 3-butyl-10-(4-ethoxyphenyl)-1-methyl-4a,6,7,8,9,11a-hexahydropurino[7,8-a][1,3]diazepine-2,4-dione is CCCCN1C(=O)C2C(N=C3N(c4ccc(OCC)cc4)CCCCN32)N(C)C1=O.
What is the InChIKey of 3-butyl-10-(4-ethoxyphenyl)-1-methyl-4a,6,7,8,9,11a-hexahydropurino[7,8-a][1,3]diazepine-2,4-dione?
The InChIKey is GOHVYSDCLXQTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-4-6-13-27-20(28)18-19(24(3)22(27)29)23-21-25(14-7-8-15-26(18)21)16-9-11-17(12-10-16)30-5-2/h9-12,18-19H,4-8,13-15H2,1-3H3.
What are the key properties of 3-butyl-10-(4-ethoxyphenyl)-1-methyl-4a,6,7,8,9,11a-hexahydropurino[7,8-a][1,3]diazepine-2,4-dione?
3-butyl-10-(4-ethoxyphenyl)-1-methyl-4a,6,7,8,9,11a-hexahydropurino[7,8-a][1,3]diazepine-2,4-dione has a molecular weight of 413.52 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-10-(4-ethoxyphenyl)-1-methyl-4a,6,7,8,9,11a-hexahydropurino[7,8-a][1,3]diazepine-2,4-dione is sourced from PubChem (CID 78461519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).