(5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C35H52N4O5 — CID 23813717

About (5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-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]-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-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 23813717) has the molecular formula C35H52N4O5 and a molecular weight of 608.82 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-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]-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-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: 23813717
• Molecular Formula: C35H52N4O5
• Molecular Weight: 608.82 g/mol
• Exact Mass: 608.39
• IUPAC Name: (5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-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(CCCCCCO)C(C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)C23CC(C)[C@@]1(C)O3
• InChI: InChI=1S/C35H52N4O5/c1-8-20-36(7)31(41)28-29-32(42)39(22-14-12-13-15-23-40)30(35(29)24-25(5)34(28,6)44-35)33(43)38(21-9-2)27-18-16-26(17-19-27)37(10-3)11-4/h8-9,16-19,25,28-30,40H,1-2,10-15,20-24H2,3-7H3/t25?,28-,29-,30?,34+,35?/m0/s1
• InChIKey: VYKQWXVQYIBNLT-OPOLREHMSA-N
• XLogP: 4.26
• TPSA: 93.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.82
LogP ≤ 5	4.26
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': '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)-2-N-[4-(diethylamino)phenyl]-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-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]-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23813717) is (5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-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]-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-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]-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-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(CCCCCCO)C(C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)C23CC(C)[C@@]1(C)O3.

What is the InChIKey of (5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-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 VYKQWXVQYIBNLT-OPOLREHMSA-N. The full InChI is InChI=1S/C35H52N4O5/c1-8-20-36(7)31(41)28-29-32(42)39(22-14-12-13-15-23-40)30(35(29)24-25(5)34(28,6)44-35)33(43)38(21-9-2)27-18-16-26(17-19-27)37(10-3)11-4/h8-9,16-19,25,28-30,40H,1-2,10-15,20-24H2,3-7H3/t25?,28-,29-,30?,34+,35?/m0/s1.

What are the key properties of (5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-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]-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-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 608.82 g/mol, XLogP of 4.26, 16 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]-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-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 23813717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).