8-(azepan-1-yl)-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione

C22H31N5O3 — CID 74609728

IUPAC8-(azepan-1-yl)-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(N3CCCCCC3)N2CCCOc2ccccc2)N(C)C1=O
InChIInChI=1S/C22H31N5O3/c1-24-19-18(20(28)25(2)22(24)29)27(15-10-16-30-17-11-6-5-7-12-17)21(23-19)26-13-8-3-4-9-14-26/h5-7,11-12,18-19H,3-4,8-10,13-16H2,1-2H3
InChIKeyWFTGBTIPRQVYQI-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.22
Rot. Bonds5

About 8-(azepan-1-yl)-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione

8-(azepan-1-yl)-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione (PubChem CID 74609728) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 8-(azepan-1-yl)-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(azepan-1-yl)-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione
PubChem CID74609728
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name8-(azepan-1-yl)-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(N3CCCCCC3)N2CCCOc2ccccc2)N(C)C1=O
InChIInChI=1S/C22H31N5O3/c1-24-19-18(20(28)25(2)22(24)29)27(15-10-16-30-17-11-6-5-7-12-17)21(23-19)26-13-8-3-4-9-14-26/h5-7,11-12,18-19H,3-4,8-10,13-16H2,1-2H3
InChIKeyWFTGBTIPRQVYQI-UHFFFAOYSA-N
XLogP2.22
TPSA68.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-yl)-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-(azepan-1-yl)-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione (CID 74609728) is 8-(azepan-1-yl)-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(azepan-1-yl)-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-(azepan-1-yl)-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione is CN1C(=O)C2C(N=C(N3CCCCCC3)N2CCCOc2ccccc2)N(C)C1=O.
What is the InChIKey of 8-(azepan-1-yl)-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is WFTGBTIPRQVYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-24-19-18(20(28)25(2)22(24)29)27(15-10-16-30-17-11-6-5-7-12-17)21(23-19)26-13-8-3-4-9-14-26/h5-7,11-12,18-19H,3-4,8-10,13-16H2,1-2H3.
What are the key properties of 8-(azepan-1-yl)-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione?
8-(azepan-1-yl)-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 413.52 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-yl)-1,3-dimethyl-7-(3-phenoxypropyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 74609728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).