10-(1-methylpiperidin-4-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

C23H27N7O4S — CID 118641129

IUPAC10-(1-methylpiperidin-4-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESCN1CCC(n2cc3c(n2)C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C23H27N7O4S/c1-29-7-3-16(4-8-29)30-13-17-20(28-30)22(32)25-6-9-33-10-11-34-19-12-15(2-5-24-19)23-27-18(14-35-23)21(31)26-17/h2,5,12-14,16H,3-4,6-11H2,1H3,(H,25,32)(H,26,31)
InChIKeyCOGVDODTDFXFDC-UHFFFAOYSA-N
MW497.58 g/mol
LogP2.06
Rot. Bonds1

About 10-(1-methylpiperidin-4-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

10-(1-methylpiperidin-4-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (PubChem CID 118641129) has the molecular formula C23H27N7O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is 10-(1-methylpiperidin-4-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-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 Name10-(1-methylpiperidin-4-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
PubChem CID118641129
Molecular FormulaC23H27N7O4S
Molecular Weight497.58 g/mol
Exact Mass497.18
IUPAC Name10-(1-methylpiperidin-4-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESCN1CCC(n2cc3c(n2)C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C23H27N7O4S/c1-29-7-3-16(4-8-29)30-13-17-20(28-30)22(32)25-6-9-33-10-11-34-19-12-15(2-5-24-19)23-27-18(14-35-23)21(31)26-17/h2,5,12-14,16H,3-4,6-11H2,1H3,(H,25,32)(H,26,31)
InChIKeyCOGVDODTDFXFDC-UHFFFAOYSA-N
XLogP2.06
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 10-(1-methylpiperidin-4-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-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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Frequently Asked Questions

What is the IUPAC name of 10-(1-methylpiperidin-4-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-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 10-(1-methylpiperidin-4-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (CID 118641129) is 10-(1-methylpiperidin-4-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-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 10-(1-methylpiperidin-4-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-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 10-(1-methylpiperidin-4-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is CN1CCC(n2cc3c(n2)C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.
What is the InChIKey of 10-(1-methylpiperidin-4-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-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 COGVDODTDFXFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O4S/c1-29-7-3-16(4-8-29)30-13-17-20(28-30)22(32)25-6-9-33-10-11-34-19-12-15(2-5-24-19)23-27-18(14-35-23)21(31)26-17/h2,5,12-14,16H,3-4,6-11H2,1H3,(H,25,32)(H,26,31).
What are the key properties of 10-(1-methylpiperidin-4-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
10-(1-methylpiperidin-4-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-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 497.58 g/mol, XLogP of 2.06, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1-methylpiperidin-4-yl)-17,20-dioxa-3-thia-7,10,11,14,22,26-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 118641129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).