(5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-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

C37H47N3O7 — CID 23870586

About (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-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-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-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 23870586) has the molecular formula C37H47N3O7 and a molecular weight of 645.80 g/mol. Its IUPAC name is (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-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-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-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: 23870586
• Molecular Formula: C37H47N3O7
• Molecular Weight: 645.80 g/mol
• Exact Mass: 645.34
• IUPAC Name: (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-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(C(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@]3(C)OC12CC3C)c1ccc(OC)cc1
• InChI: InChI=1S/C37H47N3O7/c1-8-20-38(26-14-18-29(19-15-26)46-11-4)33(42)30-31-34(43)40(25(10-3)23-41)32(37(31)22-24(5)36(30,6)47-37)35(44)39(21-9-2)27-12-16-28(45-7)17-13-27/h8-9,12-19,24-25,30-32,41H,1-2,10-11,20-23H2,3-7H3/t24?,25?,30-,31-,32?,36+,37?/m0/s1
• InChIKey: XWVHIACYNUBJIN-AIRQJNGLSA-N
• XLogP: 4.61
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.80
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-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-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-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 23870586) is (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-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-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-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-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-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(C(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@]3(C)OC12CC3C)c1ccc(OC)cc1.

What is the InChIKey of (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-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 XWVHIACYNUBJIN-AIRQJNGLSA-N. The full InChI is InChI=1S/C37H47N3O7/c1-8-20-38(26-14-18-29(19-15-26)46-11-4)33(42)30-31-34(43)40(25(10-3)23-41)32(37(31)22-24(5)36(30,6)47-37)35(44)39(21-9-2)27-12-16-28(45-7)17-13-27/h8-9,12-19,24-25,30-32,41H,1-2,10-11,20-23H2,3-7H3/t24?,25?,30-,31-,32?,36+,37?/m0/s1.

What are the key properties of (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-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-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-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 645.80 g/mol, XLogP of 4.61, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-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 23870586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).