6-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-2,4,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C25H33Cl2N7O2 — CID 118988504

IUPAC6-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-2,4,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)N(C)C(=O)N3C)N1CCCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C25H33Cl2N7O2/c1-17-16-34-21-22(29(2)25(36)30(3)23(21)35)28-24(34)33(17)10-6-4-5-9-31-11-13-32(14-12-31)18-7-8-19(26)20(27)15-18/h7-8,15-16,21-22H,4-6,9-14H2,1-3H3
InChIKeyJRVDNEGCZRTGKE-UHFFFAOYSA-N
MW534.49 g/mol
LogP3.35
Rot. Bonds7

About 6-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-2,4,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-2,4,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 118988504) has the molecular formula C25H33Cl2N7O2 and a molecular weight of 534.49 g/mol. Its IUPAC name is 6-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-2,4,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-2,4,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID118988504
Molecular FormulaC25H33Cl2N7O2
Molecular Weight534.49 g/mol
Exact Mass533.21
IUPAC Name6-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-2,4,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)N(C)C(=O)N3C)N1CCCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C25H33Cl2N7O2/c1-17-16-34-21-22(29(2)25(36)30(3)23(21)35)28-24(34)33(17)10-6-4-5-9-31-11-13-32(14-12-31)18-7-8-19(26)20(27)15-18/h7-8,15-16,21-22H,4-6,9-14H2,1-3H3
InChIKeyJRVDNEGCZRTGKE-UHFFFAOYSA-N
XLogP3.35
TPSA65.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.49
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-2,4,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-2,4,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 118988504) is 6-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-2,4,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-2,4,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-2,4,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=CN2C(=NC3C2C(=O)N(C)C(=O)N3C)N1CCCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 6-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-2,4,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is JRVDNEGCZRTGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N7O2/c1-17-16-34-21-22(29(2)25(36)30(3)23(21)35)28-24(34)33(17)10-6-4-5-9-31-11-13-32(14-12-31)18-7-8-19(26)20(27)15-18/h7-8,15-16,21-22H,4-6,9-14H2,1-3H3.
What are the key properties of 6-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-2,4,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-2,4,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 534.49 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentyl]-2,4,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 118988504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).