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

About 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

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 44667241) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 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	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	44667241
Molecular Formula	C22H27N3O5
Molecular Weight	413.47 g/mol
Exact Mass	413.20
IUPAC Name	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=NOC3C4CC(C23)C2C(=O)N(CCN(C)C)C(=O)C42)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
InChIKey	PDGGZHFADDVANG-UHFFFAOYSA-N
XLogP	1.24
TPSA	80.67 Å²
H-Bond Donors
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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 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 44667241) is 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 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 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=NOC3C4CC(C23)C2C(=O)N(CCN(C)C)C(=O)C42)c1OC.

What is the InChIKey of 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-UHFFFAOYSA-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.

What are the key properties of 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?

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 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 44667241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).