15-(2-hydroxyethyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione

C26H30N6O5S — CID 153086570

IUPAC15-(2-hydroxyethyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione
SMILESO=C1Nc2cn(C3CCOCC3)nc2C(=O)CC(CCO)C(=O)NCCCc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C26H30N6O5S/c33-9-4-16-13-22(34)23-20(14-32(31-23)19-5-10-37-11-6-19)29-25(36)21-15-38-26(30-21)17-3-8-27-18(12-17)2-1-7-28-24(16)35/h3,8,12,14-16,19,33H,1-2,4-7,9-11,13H2,(H,28,35)(H,29,36)
InChIKeyVOICPMXFIHDIQC-UHFFFAOYSA-N
MW538.63 g/mol
LogP2.64
Rot. Bonds3

About 15-(2-hydroxyethyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione

15-(2-hydroxyethyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione (PubChem CID 153086570) has the molecular formula C26H30N6O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is 15-(2-hydroxyethyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione.

Molecular Properties

Compound Name15-(2-hydroxyethyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione
PubChem CID153086570
Molecular FormulaC26H30N6O5S
Molecular Weight538.63 g/mol
Exact Mass538.20
IUPAC Name15-(2-hydroxyethyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione
SMILESO=C1Nc2cn(C3CCOCC3)nc2C(=O)CC(CCO)C(=O)NCCCc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C26H30N6O5S/c33-9-4-16-13-22(34)23-20(14-32(31-23)19-5-10-37-11-6-19)29-25(36)21-15-38-26(30-21)17-3-8-27-18(12-17)2-1-7-28-24(16)35/h3,8,12,14-16,19,33H,1-2,4-7,9-11,13H2,(H,28,35)(H,29,36)
InChIKeyVOICPMXFIHDIQC-UHFFFAOYSA-N
XLogP2.64
TPSA148.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 15-(2-hydroxyethyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione with MolForge

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Related Compounds

US9617282, Example 47
CID 118641177
US9617282, Example 95
CID 118641364
10-(2-Morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
CID 118719446
US9617282, Example 96
CID 86298868
US9617282, Example 133
CID 86299142
US9617282, Example 195
CID 90431127
US9617282, Example 225
CID 90431128
US9617282, Example 169
CID 90431134
US9617282, Example 168
CID 90431135
US9617282, Example 216
CID 90431143
US9617282, Example 215
CID 90431186
US9617282, Example 217
CID 90431264

Frequently Asked Questions

What is the IUPAC name of 15-(2-hydroxyethyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione?
The IUPAC name of 15-(2-hydroxyethyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione (CID 153086570) is 15-(2-hydroxyethyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione.
What is the SMILES notation for 15-(2-hydroxyethyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione?
The canonical SMILES for 15-(2-hydroxyethyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione is O=C1Nc2cn(C3CCOCC3)nc2C(=O)CC(CCO)C(=O)NCCCc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of 15-(2-hydroxyethyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione?
The InChIKey is VOICPMXFIHDIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5S/c33-9-4-16-13-22(34)23-20(14-32(31-23)19-5-10-37-11-6-19)29-25(36)21-15-38-26(30-21)17-3-8-27-18(12-17)2-1-7-28-24(16)35/h3,8,12,14-16,19,33H,1-2,4-7,9-11,13H2,(H,28,35)(H,29,36).
What are the key properties of 15-(2-hydroxyethyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione?
15-(2-hydroxyethyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione has a molecular weight of 538.63 g/mol, XLogP of 2.64, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2-hydroxyethyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione is sourced from PubChem (CID 153086570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).