N,N'-bis[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]propanediamide

C39H52N4O2 — CID 58903025

IUPACN,N'-bis[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]propanediamide
SMILESO=C(CC(=O)NC1CCC(CCN2C3CCC2c2ccccc23)CC1)NC1CCC(CCN2C3CCC2c2ccccc23)CC1
InChIInChI=1S/C39H52N4O2/c44-38(40-28-13-9-26(10-14-28)21-23-42-34-17-18-35(42)31-6-2-1-5-30(31)34)25-39(45)41-29-15-11-27(12-16-29)22-24-43-36-19-20-37(43)33-8-4-3-7-32(33)36/h1-8,26-29,34-37H,9-25H2,(H,40,44)(H,41,45)
InChIKeyKRQBNCHXZDRYAA-UHFFFAOYSA-N
MW608.87 g/mol
LogP7.29
Rot. Bonds10

About N,N'-bis[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]propanediamide

N,N'-bis[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]propanediamide (PubChem CID 58903025) has the molecular formula C39H52N4O2 and a molecular weight of 608.87 g/mol. Its IUPAC name is N,N'-bis[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]propanediamide.

Molecular Properties

Compound NameN,N'-bis[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]propanediamide
PubChem CID58903025
Molecular FormulaC39H52N4O2
Molecular Weight608.87 g/mol
Exact Mass608.41
IUPAC NameN,N'-bis[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]propanediamide
SMILESO=C(CC(=O)NC1CCC(CCN2C3CCC2c2ccccc23)CC1)NC1CCC(CCN2C3CCC2c2ccccc23)CC1
InChIInChI=1S/C39H52N4O2/c44-38(40-28-13-9-26(10-14-28)21-23-42-34-17-18-35(42)31-6-2-1-5-30(31)34)25-39(45)41-29-15-11-27(12-16-29)22-24-43-36-19-20-37(43)33-8-4-3-7-32(33)36/h1-8,26-29,34-37H,9-25H2,(H,40,44)(H,41,45)
InChIKeyKRQBNCHXZDRYAA-UHFFFAOYSA-N
XLogP7.29
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.87
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]propanediamide?
The IUPAC name of N,N'-bis[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]propanediamide (CID 58903025) is N,N'-bis[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]propanediamide.
What is the SMILES notation for N,N'-bis[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]propanediamide?
The canonical SMILES for N,N'-bis[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]propanediamide is O=C(CC(=O)NC1CCC(CCN2C3CCC2c2ccccc23)CC1)NC1CCC(CCN2C3CCC2c2ccccc23)CC1.
What is the InChIKey of N,N'-bis[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]propanediamide?
The InChIKey is KRQBNCHXZDRYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N4O2/c44-38(40-28-13-9-26(10-14-28)21-23-42-34-17-18-35(42)31-6-2-1-5-30(31)34)25-39(45)41-29-15-11-27(12-16-29)22-24-43-36-19-20-37(43)33-8-4-3-7-32(33)36/h1-8,26-29,34-37H,9-25H2,(H,40,44)(H,41,45).
What are the key properties of N,N'-bis[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]propanediamide?
N,N'-bis[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]propanediamide has a molecular weight of 608.87 g/mol, XLogP of 7.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]propanediamide is sourced from PubChem (CID 58903025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).