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

C32H39N3O5 — CID 23839999

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

(5R,6S,7S)-3-(2-hydroxyethyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23839999) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is (5R,6S,7S)-3-(2-hydroxyethyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7S)-3-(2-hydroxyethyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23839999
• Molecular Formula: C32H39N3O5
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.29
• IUPAC Name: (5R,6S,7S)-3-(2-hydroxyethyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCC)C(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC[C@]1(C)O3
• InChI: InChI=1S/C32H39N3O5/c1-5-16-33(17-6-2)28(37)25-26-29(38)35(19-20-36)27(32(26)15-14-31(25,4)40-32)30(39)34(18-7-3)24-13-12-22-10-8-9-11-23(22)21-24/h5,7-13,21,25-27,36H,1,3,6,14-20H2,2,4H3/t25-,26+,27?,31+,32?/m1/s1
• InChIKey: NJKSNRUMXNCZRT-MJOOVBJDSA-N
• XLogP: 3.54
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-3-(2-hydroxyethyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7S)-3-(2-hydroxyethyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23839999) is (5R,6S,7S)-3-(2-hydroxyethyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6S,7S)-3-(2-hydroxyethyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6S,7S)-3-(2-hydroxyethyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCC)C(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC[C@]1(C)O3.

What is the InChIKey of (5R,6S,7S)-3-(2-hydroxyethyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is NJKSNRUMXNCZRT-MJOOVBJDSA-N. The full InChI is InChI=1S/C32H39N3O5/c1-5-16-33(17-6-2)28(37)25-26-29(38)35(19-20-36)27(32(26)15-14-31(25,4)40-32)30(39)34(18-7-3)24-13-12-22-10-8-9-11-23(22)21-24/h5,7-13,21,25-27,36H,1,3,6,14-20H2,2,4H3/t25-,26+,27?,31+,32?/m1/s1.

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

(5R,6S,7S)-3-(2-hydroxyethyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 545.68 g/mol, XLogP of 3.54, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-3-(2-hydroxyethyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23839999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).