1-(3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine

C23H28N8 — CID 25156851

IUPAC1-(3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine
SMILESCN1CCC(c2ccc(Nc3nc(N)n(-c4ncc5c(n4)C4CCC5C4)n3)cc2)CC1
InChIInChI=1S/C23H28N8/c1-30-10-8-15(9-11-30)14-4-6-18(7-5-14)26-22-28-21(24)31(29-22)23-25-13-19-16-2-3-17(12-16)20(19)27-23/h4-7,13,15-17H,2-3,8-12H2,1H3,(H3,24,26,28,29)
InChIKeyKIWBCKVLLXYAHP-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.56
Rot. Bonds4

About 1-(3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine

1-(3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 25156851) has the molecular formula C23H28N8 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-(3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID25156851
Molecular FormulaC23H28N8
Molecular Weight416.53 g/mol
Exact Mass416.24
IUPAC Name1-(3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine
SMILESCN1CCC(c2ccc(Nc3nc(N)n(-c4ncc5c(n4)C4CCC5C4)n3)cc2)CC1
InChIInChI=1S/C23H28N8/c1-30-10-8-15(9-11-30)14-4-6-18(7-5-14)26-22-28-21(24)31(29-22)23-25-13-19-16-2-3-17(12-16)20(19)27-23/h4-7,13,15-17H,2-3,8-12H2,1H3,(H3,24,26,28,29)
InChIKeyKIWBCKVLLXYAHP-UHFFFAOYSA-N
XLogP3.56
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine (CID 25156851) is 1-(3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine is CN1CCC(c2ccc(Nc3nc(N)n(-c4ncc5c(n4)C4CCC5C4)n3)cc2)CC1.
What is the InChIKey of 1-(3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is KIWBCKVLLXYAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8/c1-30-10-8-15(9-11-30)14-4-6-18(7-5-14)26-22-28-21(24)31(29-22)23-25-13-19-16-2-3-17(12-16)20(19)27-23/h4-7,13,15-17H,2-3,8-12H2,1H3,(H3,24,26,28,29).
What are the key properties of 1-(3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine?
1-(3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 416.53 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 25156851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).