(5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C31H44N4O5 — CID 23924548

About (5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-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-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-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 23924548) has the molecular formula C31H44N4O5 and a molecular weight of 552.72 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-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-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-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: 23924548
• Molecular Formula: C31H44N4O5
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.33
• IUPAC Name: (5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-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)C(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)C23CC[C@@]1(CC)O3
• InChI: InChI=1S/C31H44N4O5/c1-7-18-32(6)27(37)24-25-28(38)35(20-21-36)26(31(25)17-16-30(24,9-3)40-31)29(39)34(19-8-2)23-14-12-22(13-15-23)33(10-4)11-5/h7-8,12-15,24-26,36H,1-2,9-11,16-21H2,3-6H3/t24-,25-,26?,30+,31?/m0/s1
• InChIKey: BYQRUZDBWOEXPZ-QXNGRZIVSA-N
• XLogP: 2.84
• TPSA: 93.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-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-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23924548) is (5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-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-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-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-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-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)C(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)C23CC[C@@]1(CC)O3.

What is the InChIKey of (5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-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 BYQRUZDBWOEXPZ-QXNGRZIVSA-N. The full InChI is InChI=1S/C31H44N4O5/c1-7-18-32(6)27(37)24-25-28(38)35(20-21-36)26(31(25)17-16-30(24,9-3)40-31)29(39)34(19-8-2)23-14-12-22(13-15-23)33(10-4)11-5/h7-8,12-15,24-26,36H,1-2,9-11,16-21H2,3-6H3/t24-,25-,26?,30+,31?/m0/s1.

What are the key properties of (5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-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-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-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 552.72 g/mol, XLogP of 2.84, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-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 23924548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).