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

C35H42N6O6 — CID 23868960

About (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-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-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-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 23868960) has the molecular formula C35H42N6O6 and a molecular weight of 642.76 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-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-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-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: 23868960
• Molecular Formula: C35H42N6O6
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.32
• IUPAC Name: (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-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(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@H]3CCC12O3
• InChI: InChI=1S/C35H42N6O6/c1-4-19-38(23-41-27-12-8-7-11-26(27)36-37-41)34(45)31-35-18-17-28(47-35)29(30(35)33(44)40(31)21-9-10-22-42)32(43)39(20-5-2)24-13-15-25(16-14-24)46-6-3/h4-5,7-8,11-16,28-31,42H,1-2,6,9-10,17-23H2,3H3/t28-,29+,30+,31?,35?/m1/s1
• InChIKey: YUMRWJOCBCDEOQ-VTDITCCHSA-N
• XLogP: 3.17
• TPSA: 130.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-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-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23868960) is (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-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-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-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-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-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(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@H]3CCC12O3.

What is the InChIKey of (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-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 YUMRWJOCBCDEOQ-VTDITCCHSA-N. The full InChI is InChI=1S/C35H42N6O6/c1-4-19-38(23-41-27-12-8-7-11-26(27)36-37-41)34(45)31-35-18-17-28(47-35)29(30(35)33(44)40(31)21-9-10-22-42)32(43)39(20-5-2)24-13-15-25(16-14-24)46-6-3/h4-5,7-8,11-16,28-31,42H,1-2,6,9-10,17-23H2,3H3/t28-,29+,30+,31?,35?/m1/s1.

What are the key properties of (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-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-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-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 642.76 g/mol, XLogP of 3.17, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-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 23868960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).