(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C26H28N6O5 — CID 23869001

About (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23869001) has the molecular formula C26H28N6O5 and a molecular weight of 504.55 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23869001
• Molecular Formula: C26H28N6O5
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.21
• IUPAC Name: (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: O=C(NCn1nnc2ccccc21)C1N(CCCO)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@H]3CCC12O3
• InChI: InChI=1S/C26H28N6O5/c33-14-6-13-31-22(24(35)27-15-32-18-10-5-4-9-17(18)29-30-32)26-12-11-19(37-26)20(21(26)25(31)36)23(34)28-16-7-2-1-3-8-16/h1-5,7-10,19-22,33H,6,11-15H2,(H,27,35)(H,28,34)/t19-,20+,21+,22?,26?/m1/s1
• InChIKey: ZQIOLACHIVIKIE-BNWPUIRCSA-N
• XLogP: 0.90
• TPSA: 138.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23869001) is (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is O=C(NCn1nnc2ccccc21)C1N(CCCO)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@H]3CCC12O3.

What is the InChIKey of (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is ZQIOLACHIVIKIE-BNWPUIRCSA-N. The full InChI is InChI=1S/C26H28N6O5/c33-14-6-13-31-22(24(35)27-15-32-18-10-5-4-9-17(18)29-30-32)26-12-11-19(37-26)20(21(26)25(31)36)23(34)28-16-7-2-1-3-8-16/h1-5,7-10,19-22,33H,6,11-15H2,(H,27,35)(H,28,34)/t19-,20+,21+,22?,26?/m1/s1.

What are the key properties of (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 504.55 g/mol, XLogP of 0.90, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23869001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).