(5R,6S,7S)-2-N-benzyl-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C36H45N3O5 — CID 23870271

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

(5R,6S,7S)-2-N-benzyl-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23870271) has the molecular formula C36H45N3O5 and a molecular weight of 599.77 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-benzyl-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-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,7S)-2-N-benzyl-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23870271
• Molecular Formula: C36H45N3O5
• Molecular Weight: 599.77 g/mol
• Exact Mass: 599.34
• IUPAC Name: (5R,6S,7S)-2-N-benzyl-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-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)C1N(CCCCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@@]3(C)OC12CC3C
• InChI: InChI=1S/C36H45N3O5/c1-5-20-37(25-27-16-10-7-11-17-27)34(43)31-36-24-26(3)35(4,44-36)29(30(36)33(42)39(31)22-14-9-15-23-40)32(41)38(21-6-2)28-18-12-8-13-19-28/h5-8,10-13,16-19,26,29-31,40H,1-2,9,14-15,20-25H2,3-4H3/t26?,29-,30+,31?,35+,36?/m1/s1
• InChIKey: NWNYCJLCVNDDHL-FJFWBPMISA-N
• XLogP: 4.59
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.77
LogP ≤ 5	4.59
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-benzyl-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-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,7S)-2-N-benzyl-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23870271) is (5R,6S,7S)-2-N-benzyl-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-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,7S)-2-N-benzyl-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-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,7S)-2-N-benzyl-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-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)C1N(CCCCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@@]3(C)OC12CC3C.

What is the InChIKey of (5R,6S,7S)-2-N-benzyl-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is NWNYCJLCVNDDHL-FJFWBPMISA-N. The full InChI is InChI=1S/C36H45N3O5/c1-5-20-37(25-27-16-10-7-11-17-27)34(43)31-36-24-26(3)35(4,44-36)29(30(36)33(42)39(31)22-14-9-15-23-40)32(41)38(21-6-2)28-18-12-8-13-19-28/h5-8,10-13,16-19,26,29-31,40H,1-2,9,14-15,20-25H2,3-4H3/t26?,29-,30+,31?,35+,36?/m1/s1.

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

(5R,6S,7S)-2-N-benzyl-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-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 599.77 g/mol, XLogP of 4.59, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-2-N-benzyl-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-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 23870271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).