12-tert-butyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione

C23H26N6O4 — CID 122470039

IUPAC12-tert-butyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione
SMILESCC(C)(C)n1cc2c(n1)C(=O)NCCCOc1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2
InChIInChI=1S/C23H26N6O4/c1-23(2,3)29-14-17-20(27-29)22(32)24-10-5-11-33-18-8-9-19(30)28(26-18)13-15-6-4-7-16(12-15)21(31)25-17/h4,6-9,12,14H,5,10-11,13H2,1-3H3,(H,24,32)(H,25,31)
InChIKeyXMDZLJRPNPTNNM-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.01
Rot. Bonds

About 12-tert-butyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione

12-tert-butyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione (PubChem CID 122470039) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is 12-tert-butyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione.

Molecular Properties

Compound Name12-tert-butyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione
PubChem CID122470039
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Name12-tert-butyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione
SMILESCC(C)(C)n1cc2c(n1)C(=O)NCCCOc1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2
InChIInChI=1S/C23H26N6O4/c1-23(2,3)29-14-17-20(27-29)22(32)24-10-5-11-33-18-8-9-19(30)28(26-18)13-15-6-4-7-16(12-15)21(31)25-17/h4,6-9,12,14H,5,10-11,13H2,1-3H3,(H,24,32)(H,25,31)
InChIKeyXMDZLJRPNPTNNM-UHFFFAOYSA-N
XLogP2.01
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 12-tert-butyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione 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 12-tert-butyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione?
The IUPAC name of 12-tert-butyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione (CID 122470039) is 12-tert-butyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione.
What is the SMILES notation for 12-tert-butyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione?
The canonical SMILES for 12-tert-butyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione is CC(C)(C)n1cc2c(n1)C(=O)NCCCOc1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2.
What is the InChIKey of 12-tert-butyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione?
The InChIKey is XMDZLJRPNPTNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-23(2,3)29-14-17-20(27-29)22(32)24-10-5-11-33-18-8-9-19(30)28(26-18)13-15-6-4-7-16(12-15)21(31)25-17/h4,6-9,12,14H,5,10-11,13H2,1-3H3,(H,24,32)(H,25,31).
What are the key properties of 12-tert-butyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione?
12-tert-butyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione has a molecular weight of 450.50 g/mol, XLogP of 2.01, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-tert-butyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione is sourced from PubChem (CID 122470039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).