3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione

C37H32N4O6 — CID 11239035

IUPAC3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione
SMILESCN(CCCN(C)CCN1C(=O)c2cccc3c2c(cc2ccoc23)C1=O)CCN1C(=O)c2cccc3c2c(cc2ccoc23)C1=O
InChIInChI=1S/C37H32N4O6/c1-38(14-16-40-34(42)26-8-3-6-24-30(26)28(36(40)44)20-22-10-18-46-32(22)24)12-5-13-39(2)15-17-41-35(43)27-9-4-7-25-31(27)29(37(41)45)21-23-11-19-47-33(23)25/h3-4,6-11,18-21H,5,12-17H2,1-2H3
InChIKeyKHSMGYQVKLZDEX-UHFFFAOYSA-N
MW628.69 g/mol
LogP5.63
Rot. Bonds10

About 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione

3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione (PubChem CID 11239035) has the molecular formula C37H32N4O6 and a molecular weight of 628.69 g/mol. Its IUPAC name is 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione.

Molecular Properties

Compound Name3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione
PubChem CID11239035
Molecular FormulaC37H32N4O6
Molecular Weight628.69 g/mol
Exact Mass628.23
IUPAC Name3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione
SMILESCN(CCCN(C)CCN1C(=O)c2cccc3c2c(cc2ccoc23)C1=O)CCN1C(=O)c2cccc3c2c(cc2ccoc23)C1=O
InChIInChI=1S/C37H32N4O6/c1-38(14-16-40-34(42)26-8-3-6-24-30(26)28(36(40)44)20-22-10-18-46-32(22)24)12-5-13-39(2)15-17-41-35(43)27-9-4-7-25-31(27)29(37(41)45)21-23-11-19-47-33(23)25/h3-4,6-11,18-21H,5,12-17H2,1-2H3
InChIKeyKHSMGYQVKLZDEX-UHFFFAOYSA-N
XLogP5.63
TPSA107.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.69
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione?
The IUPAC name of 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione (CID 11239035) is 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione.
What is the SMILES notation for 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione?
The canonical SMILES for 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione is CN(CCCN(C)CCN1C(=O)c2cccc3c2c(cc2ccoc23)C1=O)CCN1C(=O)c2cccc3c2c(cc2ccoc23)C1=O.
What is the InChIKey of 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione?
The InChIKey is KHSMGYQVKLZDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N4O6/c1-38(14-16-40-34(42)26-8-3-6-24-30(26)28(36(40)44)20-22-10-18-46-32(22)24)12-5-13-39(2)15-17-41-35(43)27-9-4-7-25-31(27)29(37(41)45)21-23-11-19-47-33(23)25/h3-4,6-11,18-21H,5,12-17H2,1-2H3.
What are the key properties of 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione?
3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione has a molecular weight of 628.69 g/mol, XLogP of 5.63, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethyl-methylamino]propyl-methylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione is sourced from PubChem (CID 11239035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).