3-[2-(dimethylamino)ethyl]-12-(4-methylphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione

C24H21N3O3 — CID 71653874

IUPAC3-[2-(dimethylamino)ethyl]-12-(4-methylphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
SMILESCc1ccc(-c2nc3cc4c5c(cccc5c3o2)C(=O)N(CCN(C)C)C4=O)cc1
InChIInChI=1S/C24H21N3O3/c1-14-7-9-15(10-8-14)22-25-19-13-18-20-16(21(19)30-22)5-4-6-17(20)23(28)27(24(18)29)12-11-26(2)3/h4-10,13H,11-12H2,1-3H3
InChIKeyKLAUQHLHRHOMLI-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.11
Rot. Bonds4

About 3-[2-(dimethylamino)ethyl]-12-(4-methylphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione

3-[2-(dimethylamino)ethyl]-12-(4-methylphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione (PubChem CID 71653874) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-12-(4-methylphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-12-(4-methylphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
PubChem CID71653874
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name3-[2-(dimethylamino)ethyl]-12-(4-methylphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
SMILESCc1ccc(-c2nc3cc4c5c(cccc5c3o2)C(=O)N(CCN(C)C)C4=O)cc1
InChIInChI=1S/C24H21N3O3/c1-14-7-9-15(10-8-14)22-25-19-13-18-20-16(21(19)30-22)5-4-6-17(20)23(28)27(24(18)29)12-11-26(2)3/h4-10,13H,11-12H2,1-3H3
InChIKeyKLAUQHLHRHOMLI-UHFFFAOYSA-N
XLogP4.11
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(dimethylamino)ethyl]-12-(4-methylphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-12-(4-methylphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-12-(4-methylphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione (CID 71653874) is 3-[2-(dimethylamino)ethyl]-12-(4-methylphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-12-(4-methylphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-12-(4-methylphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione is Cc1ccc(-c2nc3cc4c5c(cccc5c3o2)C(=O)N(CCN(C)C)C4=O)cc1.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-12-(4-methylphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione?
The InChIKey is KLAUQHLHRHOMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-14-7-9-15(10-8-14)22-25-19-13-18-20-16(21(19)30-22)5-4-6-17(20)23(28)27(24(18)29)12-11-26(2)3/h4-10,13H,11-12H2,1-3H3.
What are the key properties of 3-[2-(dimethylamino)ethyl]-12-(4-methylphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione?
3-[2-(dimethylamino)ethyl]-12-(4-methylphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione has a molecular weight of 399.45 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-12-(4-methylphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione is sourced from PubChem (CID 71653874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).