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

C37H46N6O5 — CID 23924808

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

(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23924808) has the molecular formula C37H46N6O5 and a molecular weight of 654.81 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-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)-6-N-benzyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23924808
• Molecular Formula: C37H46N6O5
• Molecular Weight: 654.81 g/mol
• Exact Mass: 654.35
• IUPAC Name: (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(Cn1nnc2ccccc21)C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)Cc3ccccc3)[C@@]3(C)CCC12O3
• InChI: InChI=1S/C37H46N6O5/c1-4-21-40(25-27-15-9-8-10-16-27)33(45)30-31-34(46)42(23-13-6-7-14-24-44)32(37(31)20-19-36(30,3)48-37)35(47)41(22-5-2)26-43-29-18-12-11-17-28(29)38-39-43/h4-5,8-12,15-18,30-32,44H,1-2,6-7,13-14,19-26H2,3H3/t30-,31-,32?,36+,37?/m0/s1
• InChIKey: YXMYCTODJOIJJU-IBLNIZJNSA-N
• XLogP: 3.94
• TPSA: 121.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.81
LogP ≤ 5	3.94
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)-6-N-benzyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-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)-6-N-benzyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23924808) is (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-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)-6-N-benzyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-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)-6-N-benzyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(Cn1nnc2ccccc21)C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)Cc3ccccc3)[C@@]3(C)CCC12O3.

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

The InChIKey is YXMYCTODJOIJJU-IBLNIZJNSA-N. The full InChI is InChI=1S/C37H46N6O5/c1-4-21-40(25-27-15-9-8-10-16-27)33(45)30-31-34(46)42(23-13-6-7-14-24-44)32(37(31)20-19-36(30,3)48-37)35(47)41(22-5-2)26-43-29-18-12-11-17-28(29)38-39-43/h4-5,8-12,15-18,30-32,44H,1-2,6-7,13-14,19-26H2,3H3/t30-,31-,32?,36+,37?/m0/s1.

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

(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 654.81 g/mol, XLogP of 3.94, 16 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)-6-N-benzyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23924808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).