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

C37H47N3O6 — CID 23784627

About (5R,6R,7R)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-7,8-dimethyl-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)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-7,8-dimethyl-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 23784627) has the molecular formula C37H47N3O6 and a molecular weight of 629.80 g/mol. Its IUPAC name is (5R,6R,7R)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-7,8-dimethyl-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)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-7,8-dimethyl-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: 23784627
• Molecular Formula: C37H47N3O6
• Molecular Weight: 629.80 g/mol
• Exact Mass: 629.35
• IUPAC Name: (5R,6R,7R)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-7,8-dimethyl-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(CCCCCO)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23CC(C)[C@@]1(C)O3
• InChI: InChI=1S/C37H47N3O6/c1-6-20-38(25-27-14-10-8-11-15-27)33(42)30-31-34(43)40(22-12-9-13-23-41)32(37(31)24-26(3)36(30,4)46-37)35(44)39(21-7-2)28-16-18-29(45-5)19-17-28/h6-8,10-11,14-19,26,30-32,41H,1-2,9,12-13,20-25H2,3-5H3/t26?,30-,31-,32?,36+,37?/m0/s1
• InChIKey: DOECFAYKXFKPHX-UNPBHUQISA-N
• XLogP: 4.60
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.80
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-7,8-dimethyl-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)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23784627) is (5R,6R,7R)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-7,8-dimethyl-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)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-7,8-dimethyl-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)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-7,8-dimethyl-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(CCCCCO)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23CC(C)[C@@]1(C)O3.

What is the InChIKey of (5R,6R,7R)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-7,8-dimethyl-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 DOECFAYKXFKPHX-UNPBHUQISA-N. The full InChI is InChI=1S/C37H47N3O6/c1-6-20-38(25-27-14-10-8-11-15-27)33(42)30-31-34(43)40(22-12-9-13-23-41)32(37(31)24-26(3)36(30,4)46-37)35(44)39(21-7-2)28-16-18-29(45-5)19-17-28/h6-8,10-11,14-19,26,30-32,41H,1-2,9,12-13,20-25H2,3-5H3/t26?,30-,31-,32?,36+,37?/m0/s1.

What are the key properties of (5R,6R,7R)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-7,8-dimethyl-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)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-7,8-dimethyl-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 629.80 g/mol, XLogP of 4.60, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-7,8-dimethyl-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 23784627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).