6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione

C26H26N2O4 — CID 142217669

IUPAC6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione
SMILESCCN(CC)c1ccc2c3c(c(=O)oc2c1)-c1c-3c(=O)oc2cc(N(CC)CC)ccc12
InChIInChI=1S/C26H26N2O4/c1-5-27(6-2)15-9-11-17-19(13-15)31-25(29)23-21(17)24-22(23)18-12-10-16(28(7-3)8-4)14-20(18)32-26(24)30/h9-14H,5-8H2,1-4H3
InChIKeyZEWKJIDPQWPZRM-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.24
Rot. Bonds6

About 6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione

6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione (PubChem CID 142217669) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione.

Molecular Properties

Compound Name6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione
PubChem CID142217669
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione
SMILESCCN(CC)c1ccc2c3c(c(=O)oc2c1)-c1c-3c(=O)oc2cc(N(CC)CC)ccc12
InChIInChI=1S/C26H26N2O4/c1-5-27(6-2)15-9-11-17-19(13-15)31-25(29)23-21(17)24-22(23)18-12-10-16(28(7-3)8-4)14-20(18)32-26(24)30/h9-14H,5-8H2,1-4H3
InChIKeyZEWKJIDPQWPZRM-UHFFFAOYSA-N
XLogP5.24
TPSA66.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione?
The IUPAC name of 6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione (CID 142217669) is 6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione.
What is the SMILES notation for 6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione?
The canonical SMILES for 6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione is CCN(CC)c1ccc2c3c(c(=O)oc2c1)-c1c-3c(=O)oc2cc(N(CC)CC)ccc12.
What is the InChIKey of 6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione?
The InChIKey is ZEWKJIDPQWPZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-5-27(6-2)15-9-11-17-19(13-15)31-25(29)23-21(17)24-22(23)18-12-10-16(28(7-3)8-4)14-20(18)32-26(24)30/h9-14H,5-8H2,1-4H3.
What are the key properties of 6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione?
6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione has a molecular weight of 430.50 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione is sourced from PubChem (CID 142217669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).