[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone

C26H27N3O2 — CID 55648209

About [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone

[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone (PubChem CID 55648209) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone.

Molecular Properties

• Compound Name: [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone
• PubChem CID: 55648209
• Molecular Formula: C26H27N3O2
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.21
• IUPAC Name: [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone
• SMILES: CC1CCc2[nH]c3c(C(=O)N4CCC(c5nc6ccccc6o5)CC4)cccc3c2C1
• InChI: InChI=1S/C26H27N3O2/c1-16-9-10-21-20(15-16)18-5-4-6-19(24(18)27-21)26(30)29-13-11-17(12-14-29)25-28-22-7-2-3-8-23(22)31-25/h2-8,16-17,27H,9-15H2,1H3
• InChIKey: NDLCRFKSURMODN-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone?

The IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone (CID 55648209) is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone.

What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone?

The canonical SMILES for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone is CC1CCc2[nH]c3c(C(=O)N4CCC(c5nc6ccccc6o5)CC4)cccc3c2C1.

What is the InChIKey of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone?

The InChIKey is NDLCRFKSURMODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-16-9-10-21-20(15-16)18-5-4-6-19(24(18)27-21)26(30)29-13-11-17(12-14-29)25-28-22-7-2-3-8-23(22)31-25/h2-8,16-17,27H,9-15H2,1H3.

What are the key properties of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone?

[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone has a molecular weight of 413.52 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone is sourced from PubChem (CID 55648209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).