12-(oxan-4-yl)-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

C24H26N6O5 — CID 122470008

IUPAC12-(oxan-4-yl)-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
SMILESO=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCOc2ccc(=O)n(n2)Cc2cccc1c2
InChIInChI=1S/C24H26N6O5/c31-21-6-5-20-27-30(21)14-16-3-1-4-17(13-16)23(32)26-19-15-29(18-7-11-34-12-8-18)28-22(19)24(33)25-9-2-10-35-20/h1,3-6,13,15,18H,2,7-12,14H2,(H,25,33)(H,26,32)
InChIKeyWJPDPEBXKRAWLO-UHFFFAOYSA-N
MW478.51 g/mol
LogP1.60
Rot. Bonds1

About 12-(oxan-4-yl)-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-(oxan-4-yl)-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 122470008) has the molecular formula C24H26N6O5 and a molecular weight of 478.51 g/mol. Its IUPAC name is 12-(oxan-4-yl)-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-(oxan-4-yl)-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 CID122470008
Molecular FormulaC24H26N6O5
Molecular Weight478.51 g/mol
Exact Mass478.20
IUPAC Name12-(oxan-4-yl)-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
SMILESO=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCOc2ccc(=O)n(n2)Cc2cccc1c2
InChIInChI=1S/C24H26N6O5/c31-21-6-5-20-27-30(21)14-16-3-1-4-17(13-16)23(32)26-19-15-29(18-7-11-34-12-8-18)28-22(19)24(33)25-9-2-10-35-20/h1,3-6,13,15,18H,2,7-12,14H2,(H,25,33)(H,26,32)
InChIKeyWJPDPEBXKRAWLO-UHFFFAOYSA-N
XLogP1.60
TPSA129.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 12-(oxan-4-yl)-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

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Frequently Asked Questions

What is the IUPAC name of 12-(oxan-4-yl)-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-(oxan-4-yl)-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 122470008) is 12-(oxan-4-yl)-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-(oxan-4-yl)-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-(oxan-4-yl)-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 O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCOc2ccc(=O)n(n2)Cc2cccc1c2.
What is the InChIKey of 12-(oxan-4-yl)-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 WJPDPEBXKRAWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O5/c31-21-6-5-20-27-30(21)14-16-3-1-4-17(13-16)23(32)26-19-15-29(18-7-11-34-12-8-18)28-22(19)24(33)25-9-2-10-35-20/h1,3-6,13,15,18H,2,7-12,14H2,(H,25,33)(H,26,32).
What are the key properties of 12-(oxan-4-yl)-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-(oxan-4-yl)-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 478.51 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(oxan-4-yl)-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 122470008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).