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

C37H48N4O5 — CID 23896151

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

(5R,6S,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-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 23896151) has the molecular formula C37H48N4O5 and a molecular weight of 628.81 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-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,6S,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-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: 23896151
• Molecular Formula: C37H48N4O5
• Molecular Weight: 628.81 g/mol
• Exact Mass: 628.36
• IUPAC Name: (5R,6S,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-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(CCO)C(C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)C23CC[C@]1(CC)O3
• InChI: InChI=1S/C37H48N4O5/c1-6-22-39(26-27-14-12-11-13-15-27)33(43)30-31-34(44)41(24-25-42)32(37(31)21-20-36(30,8-3)46-37)35(45)40(23-7-2)29-18-16-28(17-19-29)38(9-4)10-5/h6-7,11-19,30-32,42H,1-2,8-10,20-26H2,3-5H3/t30-,31+,32?,36+,37?/m1/s1
• InChIKey: BBTGUBFBAMXNHB-UNOQEUKUSA-N
• XLogP: 4.41
• TPSA: 93.63 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	628.81
LogP ≤ 5	4.41
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,6S,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-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,6S,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23896151) is (5R,6S,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-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,6S,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-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,6S,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-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(CCO)C(C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)C23CC[C@]1(CC)O3.

What is the InChIKey of (5R,6S,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-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 BBTGUBFBAMXNHB-UNOQEUKUSA-N. The full InChI is InChI=1S/C37H48N4O5/c1-6-22-39(26-27-14-12-11-13-15-27)33(43)30-31-34(44)41(24-25-42)32(37(31)21-20-36(30,8-3)46-37)35(45)40(23-7-2)29-18-16-28(17-19-29)38(9-4)10-5/h6-7,11-19,30-32,42H,1-2,8-10,20-26H2,3-5H3/t30-,31+,32?,36+,37?/m1/s1.

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

(5R,6S,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-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 628.81 g/mol, XLogP of 4.41, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-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 23896151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).