[6,8-di(piperidin-1-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-9-yl]-(4-nitrophenyl)diazene

C27H33N7O2 — CID 122225352

IUPAC[6,8-di(piperidin-1-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-9-yl]-(4-nitrophenyl)diazene
SMILESO=[N+]([O-])c1ccc(/N=N/c2c(N3CCCCC3)cc(N3CCCCC3)c3nc4n(c23)CCCC4)cc1
InChIInChI=1S/C27H33N7O2/c35-34(36)21-12-10-20(11-13-21)29-30-26-23(32-16-6-2-7-17-32)19-22(31-14-4-1-5-15-31)25-27(26)33-18-8-3-9-24(33)28-25/h10-13,19H,1-9,14-18H2/b30-29+
InChIKeyXAYNYLGUBHXFBJ-QVIHXGFCSA-N
MW487.61 g/mol
LogP6.68
Rot. Bonds5

About [6,8-di(piperidin-1-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-9-yl]-(4-nitrophenyl)diazene

[6,8-di(piperidin-1-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-9-yl]-(4-nitrophenyl)diazene (PubChem CID 122225352) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is [6,8-di(piperidin-1-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-9-yl]-(4-nitrophenyl)diazene.

Molecular Properties

Compound Name[6,8-di(piperidin-1-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-9-yl]-(4-nitrophenyl)diazene
PubChem CID122225352
Molecular FormulaC27H33N7O2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name[6,8-di(piperidin-1-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-9-yl]-(4-nitrophenyl)diazene
SMILESO=[N+]([O-])c1ccc(/N=N/c2c(N3CCCCC3)cc(N3CCCCC3)c3nc4n(c23)CCCC4)cc1
InChIInChI=1S/C27H33N7O2/c35-34(36)21-12-10-20(11-13-21)29-30-26-23(32-16-6-2-7-17-32)19-22(31-14-4-1-5-15-31)25-27(26)33-18-8-3-9-24(33)28-25/h10-13,19H,1-9,14-18H2/b30-29+
InChIKeyXAYNYLGUBHXFBJ-QVIHXGFCSA-N
XLogP6.68
TPSA92.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6,8-di(piperidin-1-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-9-yl]-(4-nitrophenyl)diazene?
The IUPAC name of [6,8-di(piperidin-1-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-9-yl]-(4-nitrophenyl)diazene (CID 122225352) is [6,8-di(piperidin-1-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-9-yl]-(4-nitrophenyl)diazene.
What is the SMILES notation for [6,8-di(piperidin-1-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-9-yl]-(4-nitrophenyl)diazene?
The canonical SMILES for [6,8-di(piperidin-1-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-9-yl]-(4-nitrophenyl)diazene is O=[N+]([O-])c1ccc(/N=N/c2c(N3CCCCC3)cc(N3CCCCC3)c3nc4n(c23)CCCC4)cc1.
What is the InChIKey of [6,8-di(piperidin-1-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-9-yl]-(4-nitrophenyl)diazene?
The InChIKey is XAYNYLGUBHXFBJ-QVIHXGFCSA-N. The full InChI is InChI=1S/C27H33N7O2/c35-34(36)21-12-10-20(11-13-21)29-30-26-23(32-16-6-2-7-17-32)19-22(31-14-4-1-5-15-31)25-27(26)33-18-8-3-9-24(33)28-25/h10-13,19H,1-9,14-18H2/b30-29+.
What are the key properties of [6,8-di(piperidin-1-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-9-yl]-(4-nitrophenyl)diazene?
[6,8-di(piperidin-1-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-9-yl]-(4-nitrophenyl)diazene has a molecular weight of 487.61 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6,8-di(piperidin-1-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-9-yl]-(4-nitrophenyl)diazene is sourced from PubChem (CID 122225352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).