6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C23H31N7O3 — CID 118988505

IUPAC6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCN1C(=O)C2C(N=C3N(CCCCN4CCN(c5ccccc5O)CC4)C=CN32)N(C)C1=O
InChIInChI=1S/C23H31N7O3/c1-25-20-19(21(32)26(2)23(25)33)30-16-15-29(22(30)24-20)10-6-5-9-27-11-13-28(14-12-27)17-7-3-4-8-18(17)31/h3-4,7-8,15-16,19-20,31H,5-6,9-14H2,1-2H3
InChIKeyWAXOUWWDCYXJJD-UHFFFAOYSA-N
MW453.55 g/mol
LogP0.97
Rot. Bonds6

About 6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 118988505) has the molecular formula C23H31N7O3 and a molecular weight of 453.55 g/mol. Its IUPAC name is 6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID118988505
Molecular FormulaC23H31N7O3
Molecular Weight453.55 g/mol
Exact Mass453.25
IUPAC Name6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCN1C(=O)C2C(N=C3N(CCCCN4CCN(c5ccccc5O)CC4)C=CN32)N(C)C1=O
InChIInChI=1S/C23H31N7O3/c1-25-20-19(21(32)26(2)23(25)33)30-16-15-29(22(30)24-20)10-6-5-9-27-11-13-28(14-12-27)17-7-3-4-8-18(17)31/h3-4,7-8,15-16,19-20,31H,5-6,9-14H2,1-2H3
InChIKeyWAXOUWWDCYXJJD-UHFFFAOYSA-N
XLogP0.97
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 118988505) is 6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CN1C(=O)C2C(N=C3N(CCCCN4CCN(c5ccccc5O)CC4)C=CN32)N(C)C1=O.
What is the InChIKey of 6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is WAXOUWWDCYXJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O3/c1-25-20-19(21(32)26(2)23(25)33)30-16-15-29(22(30)24-20)10-6-5-9-27-11-13-28(14-12-27)17-7-3-4-8-18(17)31/h3-4,7-8,15-16,19-20,31H,5-6,9-14H2,1-2H3.
What are the key properties of 6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 453.55 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 118988505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).