7,20-diethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione

C30H20N4O4 — CID 21115837

IUPAC7,20-diethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione
SMILESCCOc1ccc2nc3c4ccc5c6c(ccc(c(=O)n3c2c1)c46)c(=O)n1c2cc(OCC)ccc2nc51
InChIInChI=1S/C30H20N4O4/c1-3-37-15-5-11-21-23(13-15)33-27(31-21)17-7-8-18-26-20(10-9-19(25(17)26)29(33)35)30(36)34-24-14-16(38-4-2)6-12-22(24)32-28(18)34/h5-14H,3-4H2,1-2H3
InChIKeyUEPHXUIJCUREQH-UHFFFAOYSA-N
MW500.51 g/mol
LogP5.14
Rot. Bonds4

About 7,20-diethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione

7,20-diethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione (PubChem CID 21115837) has the molecular formula C30H20N4O4 and a molecular weight of 500.51 g/mol. Its IUPAC name is 7,20-diethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione.

Molecular Properties

Compound Name7,20-diethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione
PubChem CID21115837
Molecular FormulaC30H20N4O4
Molecular Weight500.51 g/mol
Exact Mass500.15
IUPAC Name7,20-diethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione
SMILESCCOc1ccc2nc3c4ccc5c6c(ccc(c(=O)n3c2c1)c46)c(=O)n1c2cc(OCC)ccc2nc51
InChIInChI=1S/C30H20N4O4/c1-3-37-15-5-11-21-23(13-15)33-27(31-21)17-7-8-18-26-20(10-9-19(25(17)26)29(33)35)30(36)34-24-14-16(38-4-2)6-12-22(24)32-28(18)34/h5-14H,3-4H2,1-2H3
InChIKeyUEPHXUIJCUREQH-UHFFFAOYSA-N
XLogP5.14
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.51
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7,20-diethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,20-diethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione?
The IUPAC name of 7,20-diethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione (CID 21115837) is 7,20-diethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione.
What is the SMILES notation for 7,20-diethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione?
The canonical SMILES for 7,20-diethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione is CCOc1ccc2nc3c4ccc5c6c(ccc(c(=O)n3c2c1)c46)c(=O)n1c2cc(OCC)ccc2nc51.
What is the InChIKey of 7,20-diethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione?
The InChIKey is UEPHXUIJCUREQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N4O4/c1-3-37-15-5-11-21-23(13-15)33-27(31-21)17-7-8-18-26-20(10-9-19(25(17)26)29(33)35)30(36)34-24-14-16(38-4-2)6-12-22(24)32-28(18)34/h5-14H,3-4H2,1-2H3.
What are the key properties of 7,20-diethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione?
7,20-diethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione has a molecular weight of 500.51 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,20-diethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione is sourced from PubChem (CID 21115837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).