11-[2-(dimethylamino)ethyl]-6-methoxy-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione

C21H20N2O3 — CID 10712718

IUPAC11-[2-(dimethylamino)ethyl]-6-methoxy-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
SMILESCOc1cccc2c1cc1c3c(cccc32)C(=O)N(CCN(C)C)C1=O
InChIInChI=1S/C21H20N2O3/c1-22(2)10-11-23-20(24)15-8-4-7-14-13-6-5-9-18(26-3)16(13)12-17(19(14)15)21(23)25/h4-9,12H,10-11H2,1-3H3
InChIKeyOJEGFDLAYUPGOR-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.16
Rot. Bonds4

About 11-[2-(dimethylamino)ethyl]-6-methoxy-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione

11-[2-(dimethylamino)ethyl]-6-methoxy-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione (PubChem CID 10712718) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 11-[2-(dimethylamino)ethyl]-6-methoxy-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione.

Molecular Properties

Compound Name11-[2-(dimethylamino)ethyl]-6-methoxy-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
PubChem CID10712718
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name11-[2-(dimethylamino)ethyl]-6-methoxy-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
SMILESCOc1cccc2c1cc1c3c(cccc32)C(=O)N(CCN(C)C)C1=O
InChIInChI=1S/C21H20N2O3/c1-22(2)10-11-23-20(24)15-8-4-7-14-13-6-5-9-18(26-3)16(13)12-17(19(14)15)21(23)25/h4-9,12H,10-11H2,1-3H3
InChIKeyOJEGFDLAYUPGOR-UHFFFAOYSA-N
XLogP3.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11-[2-(dimethylamino)ethyl]-6-methoxy-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(dimethylamino)ethyl]-6-methoxy-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?
The IUPAC name of 11-[2-(dimethylamino)ethyl]-6-methoxy-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione (CID 10712718) is 11-[2-(dimethylamino)ethyl]-6-methoxy-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione.
What is the SMILES notation for 11-[2-(dimethylamino)ethyl]-6-methoxy-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?
The canonical SMILES for 11-[2-(dimethylamino)ethyl]-6-methoxy-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione is COc1cccc2c1cc1c3c(cccc32)C(=O)N(CCN(C)C)C1=O.
What is the InChIKey of 11-[2-(dimethylamino)ethyl]-6-methoxy-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?
The InChIKey is OJEGFDLAYUPGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-22(2)10-11-23-20(24)15-8-4-7-14-13-6-5-9-18(26-3)16(13)12-17(19(14)15)21(23)25/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 11-[2-(dimethylamino)ethyl]-6-methoxy-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?
11-[2-(dimethylamino)ethyl]-6-methoxy-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione has a molecular weight of 348.40 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(dimethylamino)ethyl]-6-methoxy-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione is sourced from PubChem (CID 10712718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).