3-[(1-cyclooctyl-4-methyl-5-pyridin-4-yl-1,2,4-triazolidin-3-yl)methylamino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]benzamide

C33H42N6O2 — CID 162366220

About 3-[(1-cyclooctyl-4-methyl-5-pyridin-4-yl-1,2,4-triazolidin-3-yl)methylamino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]benzamide

3-[(1-cyclooctyl-4-methyl-5-pyridin-4-yl-1,2,4-triazolidin-3-yl)methylamino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]benzamide (PubChem CID 162366220) has the molecular formula C33H42N6O2 and a molecular weight of 554.74 g/mol. Its IUPAC name is 3-[(1-cyclooctyl-4-methyl-5-pyridin-4-yl-1,2,4-triazolidin-3-yl)methylamino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(1-cyclooctyl-4-methyl-5-pyridin-4-yl-1,2,4-triazolidin-3-yl)methylamino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]benzamide
• PubChem CID: 162366220
• Molecular Formula: C33H42N6O2
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.34
• IUPAC Name: 3-[(1-cyclooctyl-4-methyl-5-pyridin-4-yl-1,2,4-triazolidin-3-yl)methylamino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]benzamide
• SMILES: CN1C(CNc2cccc(C(=O)N[C@@H]3CCOc4ccccc43)c2)NN(C2CCCCCCC2)C1c1ccncc1
• InChI: InChI=1S/C33H42N6O2/c1-38-31(37-39(27-12-5-3-2-4-6-13-27)33(38)24-16-19-34-20-17-24)23-35-26-11-9-10-25(22-26)32(40)36-29-18-21-41-30-15-8-7-14-28(29)30/h7-11,14-17,19-20,22,27,29,31,33,35,37H,2-6,12-13,18,21,23H2,1H3,(H,36,40)/t29-,31?,33?/m1/s1
• InChIKey: OBOFUBUHNWWVNW-ANXBGLQASA-N
• XLogP: 5.64
• TPSA: 81.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclooctyl-4-methyl-5-pyridin-4-yl-1,2,4-triazolidin-3-yl)methylamino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]benzamide?

The IUPAC name of 3-[(1-cyclooctyl-4-methyl-5-pyridin-4-yl-1,2,4-triazolidin-3-yl)methylamino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]benzamide (CID 162366220) is 3-[(1-cyclooctyl-4-methyl-5-pyridin-4-yl-1,2,4-triazolidin-3-yl)methylamino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]benzamide.

What is the SMILES notation for 3-[(1-cyclooctyl-4-methyl-5-pyridin-4-yl-1,2,4-triazolidin-3-yl)methylamino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]benzamide?

The canonical SMILES for 3-[(1-cyclooctyl-4-methyl-5-pyridin-4-yl-1,2,4-triazolidin-3-yl)methylamino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]benzamide is CN1C(CNc2cccc(C(=O)N[C@@H]3CCOc4ccccc43)c2)NN(C2CCCCCCC2)C1c1ccncc1.

What is the InChIKey of 3-[(1-cyclooctyl-4-methyl-5-pyridin-4-yl-1,2,4-triazolidin-3-yl)methylamino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]benzamide?

The InChIKey is OBOFUBUHNWWVNW-ANXBGLQASA-N. The full InChI is InChI=1S/C33H42N6O2/c1-38-31(37-39(27-12-5-3-2-4-6-13-27)33(38)24-16-19-34-20-17-24)23-35-26-11-9-10-25(22-26)32(40)36-29-18-21-41-30-15-8-7-14-28(29)30/h7-11,14-17,19-20,22,27,29,31,33,35,37H,2-6,12-13,18,21,23H2,1H3,(H,36,40)/t29-,31?,33?/m1/s1.

What are the key properties of 3-[(1-cyclooctyl-4-methyl-5-pyridin-4-yl-1,2,4-triazolidin-3-yl)methylamino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]benzamide?

3-[(1-cyclooctyl-4-methyl-5-pyridin-4-yl-1,2,4-triazolidin-3-yl)methylamino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]benzamide has a molecular weight of 554.74 g/mol, XLogP of 5.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-cyclooctyl-4-methyl-5-pyridin-4-yl-1,2,4-triazolidin-3-yl)methylamino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]benzamide is sourced from PubChem (CID 162366220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).