3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[3-(benzotriazol-1-yl)propyl]propanamide

C19H28N6O — CID 134127687

IUPAC3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[3-(benzotriazol-1-yl)propyl]propanamide
SMILESO=C(CCC1NNC2CCCCC21)NCCCn1nnc2ccccc21
InChIInChI=1S/C19H28N6O/c26-19(11-10-16-14-6-1-2-7-15(14)21-22-16)20-12-5-13-25-18-9-4-3-8-17(18)23-24-25/h3-4,8-9,14-16,21-22H,1-2,5-7,10-13H2,(H,20,26)
InChIKeyWWMLJNOTWRBUHN-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.75
Rot. Bonds7

About 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[3-(benzotriazol-1-yl)propyl]propanamide

3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[3-(benzotriazol-1-yl)propyl]propanamide (PubChem CID 134127687) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[3-(benzotriazol-1-yl)propyl]propanamide.

Molecular Properties

Compound Name3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[3-(benzotriazol-1-yl)propyl]propanamide
PubChem CID134127687
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[3-(benzotriazol-1-yl)propyl]propanamide
SMILESO=C(CCC1NNC2CCCCC21)NCCCn1nnc2ccccc21
InChIInChI=1S/C19H28N6O/c26-19(11-10-16-14-6-1-2-7-15(14)21-22-16)20-12-5-13-25-18-9-4-3-8-17(18)23-24-25/h3-4,8-9,14-16,21-22H,1-2,5-7,10-13H2,(H,20,26)
InChIKeyWWMLJNOTWRBUHN-UHFFFAOYSA-N
XLogP1.75
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[3-(benzotriazol-1-yl)propyl]propanamide?
The IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[3-(benzotriazol-1-yl)propyl]propanamide (CID 134127687) is 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[3-(benzotriazol-1-yl)propyl]propanamide.
What is the SMILES notation for 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[3-(benzotriazol-1-yl)propyl]propanamide?
The canonical SMILES for 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[3-(benzotriazol-1-yl)propyl]propanamide is O=C(CCC1NNC2CCCCC21)NCCCn1nnc2ccccc21.
What is the InChIKey of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[3-(benzotriazol-1-yl)propyl]propanamide?
The InChIKey is WWMLJNOTWRBUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c26-19(11-10-16-14-6-1-2-7-15(14)21-22-16)20-12-5-13-25-18-9-4-3-8-17(18)23-24-25/h3-4,8-9,14-16,21-22H,1-2,5-7,10-13H2,(H,20,26).
What are the key properties of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[3-(benzotriazol-1-yl)propyl]propanamide?
3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[3-(benzotriazol-1-yl)propyl]propanamide has a molecular weight of 356.47 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[3-(benzotriazol-1-yl)propyl]propanamide is sourced from PubChem (CID 134127687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).