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

C37H41N3O5 — CID 23811621

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

(5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23811621) has the molecular formula C37H41N3O5 and a molecular weight of 607.75 g/mol. Its IUPAC name is (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-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)-7-ethyl-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23811621
• Molecular Formula: C37H41N3O5
• Molecular Weight: 607.75 g/mol
• Exact Mass: 607.30
• IUPAC Name: (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-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(CCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@]3(CC)CCC12O3)c1ccc2ccccc2c1
• InChI: InChI=1S/C37H41N3O5/c1-4-21-38(28-15-8-7-9-16-28)33(42)30-31-34(43)40(23-12-24-41)32(37(31)20-19-36(30,6-3)45-37)35(44)39(22-5-2)29-18-17-26-13-10-11-14-27(26)25-29/h4-5,7-11,13-18,25,30-32,41H,1-2,6,12,19-24H2,3H3/t30-,31+,32?,36+,37?/m1/s1
• InChIKey: HGIBPAUDRCHVEM-UNOQEUKUSA-N
• XLogP: 5.12
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.75
LogP ≤ 5	5.12
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)-7-ethyl-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-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)-7-ethyl-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23811621) is (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-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)-7-ethyl-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-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)-7-ethyl-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-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(CCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@]3(CC)CCC12O3)c1ccc2ccccc2c1.

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

The InChIKey is HGIBPAUDRCHVEM-UNOQEUKUSA-N. The full InChI is InChI=1S/C37H41N3O5/c1-4-21-38(28-15-8-7-9-16-28)33(42)30-31-34(43)40(23-12-24-41)32(37(31)20-19-36(30,6-3)45-37)35(44)39(22-5-2)29-18-17-26-13-10-11-14-27(26)25-29/h4-5,7-11,13-18,25,30-32,41H,1-2,6,12,19-24H2,3H3/t30-,31+,32?,36+,37?/m1/s1.

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

(5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-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 607.75 g/mol, XLogP of 5.12, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-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 23811621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).