N,N'-bis(9-azatricyclo[6.1.1.02,7]deca-2,4,6-trien-9-ylmethyl)propanediamide

C23H24N4O2 — CID 58890058

IUPACN,N'-bis(9-azatricyclo[6.1.1.02,7]deca-2,4,6-trien-9-ylmethyl)propanediamide
SMILESO=C(CC(=O)NCN1C2CC1c1ccccc12)NCN1C2CC1c1ccccc12
InChIInChI=1S/C23H24N4O2/c28-22(24-12-26-18-9-19(26)15-6-2-1-5-14(15)18)11-23(29)25-13-27-20-10-21(27)17-8-4-3-7-16(17)20/h1-8,18-21H,9-13H2,(H,24,28)(H,25,29)
InChIKeySXNRMSVFDZMDRQ-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.53
Rot. Bonds6

About N,N'-bis(9-azatricyclo[6.1.1.02,7]deca-2,4,6-trien-9-ylmethyl)propanediamide

N,N'-bis(9-azatricyclo[6.1.1.02,7]deca-2,4,6-trien-9-ylmethyl)propanediamide (PubChem CID 58890058) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is N,N'-bis(9-azatricyclo[6.1.1.02,7]deca-2,4,6-trien-9-ylmethyl)propanediamide.

Molecular Properties

Compound NameN,N'-bis(9-azatricyclo[6.1.1.02,7]deca-2,4,6-trien-9-ylmethyl)propanediamide
PubChem CID58890058
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC NameN,N'-bis(9-azatricyclo[6.1.1.02,7]deca-2,4,6-trien-9-ylmethyl)propanediamide
SMILESO=C(CC(=O)NCN1C2CC1c1ccccc12)NCN1C2CC1c1ccccc12
InChIInChI=1S/C23H24N4O2/c28-22(24-12-26-18-9-19(26)15-6-2-1-5-14(15)18)11-23(29)25-13-27-20-10-21(27)17-8-4-3-7-16(17)20/h1-8,18-21H,9-13H2,(H,24,28)(H,25,29)
InChIKeySXNRMSVFDZMDRQ-UHFFFAOYSA-N
XLogP2.53
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.53
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(9-azatricyclo[6.1.1.02,7]deca-2,4,6-trien-9-ylmethyl)propanediamide?
The IUPAC name of N,N'-bis(9-azatricyclo[6.1.1.02,7]deca-2,4,6-trien-9-ylmethyl)propanediamide (CID 58890058) is N,N'-bis(9-azatricyclo[6.1.1.02,7]deca-2,4,6-trien-9-ylmethyl)propanediamide.
What is the SMILES notation for N,N'-bis(9-azatricyclo[6.1.1.02,7]deca-2,4,6-trien-9-ylmethyl)propanediamide?
The canonical SMILES for N,N'-bis(9-azatricyclo[6.1.1.02,7]deca-2,4,6-trien-9-ylmethyl)propanediamide is O=C(CC(=O)NCN1C2CC1c1ccccc12)NCN1C2CC1c1ccccc12.
What is the InChIKey of N,N'-bis(9-azatricyclo[6.1.1.02,7]deca-2,4,6-trien-9-ylmethyl)propanediamide?
The InChIKey is SXNRMSVFDZMDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c28-22(24-12-26-18-9-19(26)15-6-2-1-5-14(15)18)11-23(29)25-13-27-20-10-21(27)17-8-4-3-7-16(17)20/h1-8,18-21H,9-13H2,(H,24,28)(H,25,29).
What are the key properties of N,N'-bis(9-azatricyclo[6.1.1.02,7]deca-2,4,6-trien-9-ylmethyl)propanediamide?
N,N'-bis(9-azatricyclo[6.1.1.02,7]deca-2,4,6-trien-9-ylmethyl)propanediamide has a molecular weight of 388.47 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(9-azatricyclo[6.1.1.02,7]deca-2,4,6-trien-9-ylmethyl)propanediamide is sourced from PubChem (CID 58890058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).