(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C39H45N3O6 — CID 23782610

About (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-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-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-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 23782610) has the molecular formula C39H45N3O6 and a molecular weight of 651.80 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-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-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-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: 23782610
• Molecular Formula: C39H45N3O6
• Molecular Weight: 651.80 g/mol
• Exact Mass: 651.33
• IUPAC Name: (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-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(CCCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@]3(C)CCC12O3)c1ccc2ccccc2c1
• InChI: InChI=1S/C39H45N3O6/c1-5-22-40(29-16-18-31(19-17-29)47-7-3)35(44)32-33-36(45)42(24-10-11-25-43)34(39(33)21-20-38(32,4)48-39)37(46)41(23-6-2)30-15-14-27-12-8-9-13-28(27)26-30/h5-6,8-9,12-19,26,32-34,43H,1-2,7,10-11,20-25H2,3-4H3/t32-,33+,34?,38+,39?/m1/s1
• InChIKey: GKCFJNWUMWSYMX-KADSIJIJSA-N
• XLogP: 5.51
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.80
LogP ≤ 5	5.51
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,6S,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-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-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23782610) is (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-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-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-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-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-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(CCCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@]3(C)CCC12O3)c1ccc2ccccc2c1.

What is the InChIKey of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-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 GKCFJNWUMWSYMX-KADSIJIJSA-N. The full InChI is InChI=1S/C39H45N3O6/c1-5-22-40(29-16-18-31(19-17-29)47-7-3)35(44)32-33-36(45)42(24-10-11-25-43)34(39(33)21-20-38(32,4)48-39)37(46)41(23-6-2)30-15-14-27-12-8-9-13-28(27)26-30/h5-6,8-9,12-19,26,32-34,43H,1-2,7,10-11,20-25H2,3-4H3/t32-,33+,34?,38+,39?/m1/s1.

What are the key properties of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-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-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-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 651.80 g/mol, XLogP of 5.51, 14 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-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-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 23782610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).