N-[[(2R,4S,5R)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

C21H27N3O3 — CID 163143904

About N-[[(2R,4S,5R)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[(2R,4S,5R)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 163143904) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[(2R,4S,5R)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 163143904
• Molecular Formula: C21H27N3O3
• Molecular Weight: 369.47 g/mol
• Exact Mass: 369.21
• IUPAC Name: N-[[(2R,4S,5R)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
• SMILES: C#CCN(C)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N3O3/c1-3-7-23(2)12-17-13-24-8-6-15(17)9-18(24)11-22-21(25)16-4-5-19-20(10-16)27-14-26-19/h1,4-5,10,15,17-18H,6-9,11-14H2,2H3,(H,22,25)/t15-,17+,18+/m0/s1
• InChIKey: KUUVSGUMVOVLIQ-CGTJXYLNSA-N
• XLogP: 1.42
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.47
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[[(2R,4S,5R)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 163143904) is N-[[(2R,4S,5R)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[[(2R,4S,5R)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[[(2R,4S,5R)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is C#CCN(C)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[[(2R,4S,5R)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is KUUVSGUMVOVLIQ-CGTJXYLNSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-3-7-23(2)12-17-13-24-8-6-15(17)9-18(24)11-22-21(25)16-4-5-19-20(10-16)27-14-26-19/h1,4-5,10,15,17-18H,6-9,11-14H2,2H3,(H,22,25)/t15-,17+,18+/m0/s1.

What are the key properties of N-[[(2R,4S,5R)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

N-[[(2R,4S,5R)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,4S,5R)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 163143904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).