(5R,6S,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C37H40BrN3O5 — CID 23813604

About (5R,6S,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-2-N-naphthalen-2-yl-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 23813604) has the molecular formula C37H40BrN3O5 and a molecular weight of 686.65 g/mol. Its IUPAC name is (5R,6S,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-2-N-naphthalen-2-yl-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,6S,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-2-N-naphthalen-2-yl-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: 23813604
• Molecular Formula: C37H40BrN3O5
• Molecular Weight: 686.65 g/mol
• Exact Mass: 685.22
• IUPAC Name: (5R,6S,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-2-N-naphthalen-2-yl-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(Cc1ccccc1)C(=O)[C@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC(Br)[C@@H]1O3
• InChI: InChI=1S/C37H40BrN3O5/c1-3-18-39(24-25-12-6-5-7-13-25)34(43)30-31-35(44)41(20-10-11-21-42)33(37(31)23-29(38)32(30)46-37)36(45)40(19-4-2)28-17-16-26-14-8-9-15-27(26)22-28/h3-9,12-17,22,29-33,42H,1-2,10-11,18-21,23-24H2/t29?,30-,31-,32-,33?,37?/m0/s1
• InChIKey: QXUFJVBWFYKLFI-RDXBXAGKSA-N
• XLogP: 5.09
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.65
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-2-N-naphthalen-2-yl-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,6S,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23813604) is (5R,6S,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-2-N-naphthalen-2-yl-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,6S,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-2-N-naphthalen-2-yl-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,6S,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-2-N-naphthalen-2-yl-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(Cc1ccccc1)C(=O)[C@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC(Br)[C@@H]1O3.

What is the InChIKey of (5R,6S,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-2-N-naphthalen-2-yl-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 QXUFJVBWFYKLFI-RDXBXAGKSA-N. The full InChI is InChI=1S/C37H40BrN3O5/c1-3-18-39(24-25-12-6-5-7-13-25)34(43)30-31-35(44)41(20-10-11-21-42)33(37(31)23-29(38)32(30)46-37)36(45)40(19-4-2)28-17-16-26-14-8-9-15-27(26)22-28/h3-9,12-17,22,29-33,42H,1-2,10-11,18-21,23-24H2/t29?,30-,31-,32-,33?,37?/m0/s1.

What are the key properties of (5R,6S,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6S,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-2-N-naphthalen-2-yl-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 686.65 g/mol, XLogP of 5.09, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-2-N-naphthalen-2-yl-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 23813604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).