(1S,2R,6R,7S,8R,12S)-5-(2,3-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C22H27N3O5 — CID 18556206

About (1S,2R,6R,7S,8R,12S)-5-(2,3-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

(1S,2R,6R,7S,8R,12S)-5-(2,3-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 18556206) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is (1S,2R,6R,7S,8R,12S)-5-(2,3-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

• Compound Name: (1S,2R,6R,7S,8R,12S)-5-(2,3-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• PubChem CID: 18556206
• Molecular Formula: C22H27N3O5
• Molecular Weight: 413.47 g/mol
• Exact Mass: 413.20
• IUPAC Name: (1S,2R,6R,7S,8R,12S)-5-(2,3-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• SMILES: COc1cccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@H]5C(=O)N(CCN(C)C)C(=O)[C@@H]45)[C@H]23)c1OC
• InChI: InChI=1S/C22H27N3O5/c1-24(2)8-9-25-21(26)15-12-10-13(16(15)22(25)27)20-17(12)18(23-30-20)11-6-5-7-14(28-3)19(11)29-4/h5-7,12-13,15-17,20H,8-10H2,1-4H3/t12-,13+,15-,16+,17-,20-/m1/s1
• InChIKey: PDGGZHFADDVANG-XDWVOIJPSA-N
• XLogP: 1.24
• TPSA: 80.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.47
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8R,12S)-5-(2,3-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The IUPAC name of (1S,2R,6R,7S,8R,12S)-5-(2,3-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 18556206) is (1S,2R,6R,7S,8R,12S)-5-(2,3-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

What is the SMILES notation for (1S,2R,6R,7S,8R,12S)-5-(2,3-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The canonical SMILES for (1S,2R,6R,7S,8R,12S)-5-(2,3-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is COc1cccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@H]5C(=O)N(CCN(C)C)C(=O)[C@@H]45)[C@H]23)c1OC.

What is the InChIKey of (1S,2R,6R,7S,8R,12S)-5-(2,3-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The InChIKey is PDGGZHFADDVANG-XDWVOIJPSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-24(2)8-9-25-21(26)15-12-10-13(16(15)22(25)27)20-17(12)18(23-30-20)11-6-5-7-14(28-3)19(11)29-4/h5-7,12-13,15-17,20H,8-10H2,1-4H3/t12-,13+,15-,16+,17-,20-/m1/s1.

What are the key properties of (1S,2R,6R,7S,8R,12S)-5-(2,3-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

(1S,2R,6R,7S,8R,12S)-5-(2,3-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 413.47 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6R,7S,8R,12S)-5-(2,3-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 18556206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).