(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C32H44N6O5 — CID 23868958

About (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23868958) has the molecular formula C32H44N6O5 and a molecular weight of 592.74 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-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)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23868958
• Molecular Formula: C32H44N6O5
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.34
• IUPAC Name: (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(Cn1nnc2ccccc21)C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)CCC)[C@@]3(CC)CCC12O3
• InChI: InChI=1S/C32H44N6O5/c1-5-17-35(18-6-2)28(40)25-26-29(41)37(20-11-12-21-39)27(32(26)16-15-31(25,8-4)43-32)30(42)36(19-7-3)22-38-24-14-10-9-13-23(24)33-34-38/h5,7,9-10,13-14,25-27,39H,1,3,6,8,11-12,15-22H2,2,4H3/t25-,26-,27?,31+,32?/m0/s1
• InChIKey: IVUNNZDNWZGNRQ-OFFCGTLFSA-N
• XLogP: 2.76
• TPSA: 121.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-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)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23868958) is (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-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)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-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)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(Cn1nnc2ccccc21)C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)CCC)[C@@]3(CC)CCC12O3.

What is the InChIKey of (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is IVUNNZDNWZGNRQ-OFFCGTLFSA-N. The full InChI is InChI=1S/C32H44N6O5/c1-5-17-35(18-6-2)28(40)25-26-29(41)37(20-11-12-21-39)27(32(26)16-15-31(25,8-4)43-32)30(42)36(19-7-3)22-38-24-14-10-9-13-23(24)33-34-38/h5,7,9-10,13-14,25-27,39H,1,3,6,8,11-12,15-22H2,2,4H3/t25-,26-,27?,31+,32?/m0/s1.

What are the key properties of (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 592.74 g/mol, XLogP of 2.76, 15 rotatable bonds, 1 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)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23868958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).