20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

C26H33N7O3S — CID 147983222

IUPAC20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESCN1CCOCCCC(=O)c2nn(CCN3CCCCC3)cc2NC(=O)c2csc(n2)-c2ccnc1c2
InChIInChI=1S/C26H33N7O3S/c1-31-13-15-36-14-5-6-22(34)24-20(17-33(30-24)12-11-32-9-3-2-4-10-32)28-25(35)21-18-37-26(29-21)19-7-8-27-23(31)16-19/h7-8,16-18H,2-6,9-15H2,1H3,(H,28,35)
InChIKeyITPZDFQFUUHAIE-UHFFFAOYSA-N
MW523.66 g/mol
LogP3.57
Rot. Bonds3

About 20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (PubChem CID 147983222) has the molecular formula C26H33N7O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is 20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione.

Molecular Properties

Compound Name20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
PubChem CID147983222
Molecular FormulaC26H33N7O3S
Molecular Weight523.66 g/mol
Exact Mass523.24
IUPAC Name20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESCN1CCOCCCC(=O)c2nn(CCN3CCCCC3)cc2NC(=O)c2csc(n2)-c2ccnc1c2
InChIInChI=1S/C26H33N7O3S/c1-31-13-15-36-14-5-6-22(34)24-20(17-33(30-24)12-11-32-9-3-2-4-10-32)28-25(35)21-18-37-26(29-21)19-7-8-27-23(31)16-19/h7-8,16-18H,2-6,9-15H2,1H3,(H,28,35)
InChIKeyITPZDFQFUUHAIE-UHFFFAOYSA-N
XLogP3.57
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione 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 117
CID 86299002
US9617282, Example 118
CID 86299003
US9617282, Example 119
CID 86299004
US9617282, Example 131
CID 86299140
US9617282, Example 132
CID 86299141
US9617282, Example 133
CID 86299142
US9617282, Example 142
CID 86299206
US9617282, Example 143
CID 86299207
US9617282, Example 144
CID 86299208

Frequently Asked Questions

What is the IUPAC name of 20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The IUPAC name of 20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (CID 147983222) is 20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione.
What is the SMILES notation for 20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The canonical SMILES for 20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is CN1CCOCCCC(=O)c2nn(CCN3CCCCC3)cc2NC(=O)c2csc(n2)-c2ccnc1c2.
What is the InChIKey of 20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The InChIKey is ITPZDFQFUUHAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3S/c1-31-13-15-36-14-5-6-22(34)24-20(17-33(30-24)12-11-32-9-3-2-4-10-32)28-25(35)21-18-37-26(29-21)19-7-8-27-23(31)16-19/h7-8,16-18H,2-6,9-15H2,1H3,(H,28,35).
What are the key properties of 20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione has a molecular weight of 523.66 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is sourced from PubChem (CID 147983222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).