N-[6-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)hexyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C28H36N6O — CID 176654993

IUPACN-[6-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)hexyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(NCCCCCCN1CCN(c2ccn3c(n2)nc2ccccc23)CC1)C1CC2C=CC1C2
InChIInChI=1S/C28H36N6O/c35-27(23-20-21-9-10-22(23)19-21)29-12-5-1-2-6-13-32-15-17-33(18-16-32)26-11-14-34-25-8-4-3-7-24(25)30-28(34)31-26/h3-4,7-11,14,21-23H,1-2,5-6,12-13,15-20H2,(H,29,35)
InChIKeyGDJMPTPOAJWYGS-UHFFFAOYSA-N
MW472.64 g/mol
LogP3.89
Rot. Bonds9

About N-[6-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)hexyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

N-[6-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)hexyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 176654993) has the molecular formula C28H36N6O and a molecular weight of 472.64 g/mol. Its IUPAC name is N-[6-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)hexyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound NameN-[6-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)hexyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID176654993
Molecular FormulaC28H36N6O
Molecular Weight472.64 g/mol
Exact Mass472.30
IUPAC NameN-[6-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)hexyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(NCCCCCCN1CCN(c2ccn3c(n2)nc2ccccc23)CC1)C1CC2C=CC1C2
InChIInChI=1S/C28H36N6O/c35-27(23-20-21-9-10-22(23)19-21)29-12-5-1-2-6-13-32-15-17-33(18-16-32)26-11-14-34-25-8-4-3-7-24(25)30-28(34)31-26/h3-4,7-11,14,21-23H,1-2,5-6,12-13,15-20H2,(H,29,35)
InChIKeyGDJMPTPOAJWYGS-UHFFFAOYSA-N
XLogP3.89
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)hexyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of N-[6-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)hexyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 176654993) is N-[6-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)hexyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for N-[6-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)hexyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for N-[6-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)hexyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(NCCCCCCN1CCN(c2ccn3c(n2)nc2ccccc23)CC1)C1CC2C=CC1C2.
What is the InChIKey of N-[6-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)hexyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is GDJMPTPOAJWYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O/c35-27(23-20-21-9-10-22(23)19-21)29-12-5-1-2-6-13-32-15-17-33(18-16-32)26-11-14-34-25-8-4-3-7-24(25)30-28(34)31-26/h3-4,7-11,14,21-23H,1-2,5-6,12-13,15-20H2,(H,29,35).
What are the key properties of N-[6-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)hexyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
N-[6-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)hexyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 472.64 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-pyrimido[1,2-a]benzimidazol-2-ylpiperazin-1-yl)hexyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 176654993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).