10-piperidin-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

C22H25N7O4S — CID 118641176

IUPAC10-piperidin-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
SMILESO=C1Nc2cn(C3CCNCC3)nc2C(=O)NCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C22H25N7O4S/c30-20-17-13-34-22(27-17)14-1-6-24-18(11-14)33-10-9-32-8-7-25-21(31)19-16(26-20)12-29(28-19)15-2-4-23-5-3-15/h1,6,11-13,15,23H,2-5,7-10H2,(H,25,31)(H,26,30)
InChIKeyZPDWMDZUVWRNCY-UHFFFAOYSA-N
MW483.55 g/mol
LogP1.72
Rot. Bonds1

About 10-piperidin-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-piperidin-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 118641176) has the molecular formula C22H25N7O4S and a molecular weight of 483.55 g/mol. Its IUPAC name is 10-piperidin-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-piperidin-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 CID118641176
Molecular FormulaC22H25N7O4S
Molecular Weight483.55 g/mol
Exact Mass483.17
IUPAC Name10-piperidin-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
SMILESO=C1Nc2cn(C3CCNCC3)nc2C(=O)NCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C22H25N7O4S/c30-20-17-13-34-22(27-17)14-1-6-24-18(11-14)33-10-9-32-8-7-25-21(31)19-16(26-20)12-29(28-19)15-2-4-23-5-3-15/h1,6,11-13,15,23H,2-5,7-10H2,(H,25,31)(H,26,30)
InChIKeyZPDWMDZUVWRNCY-UHFFFAOYSA-N
XLogP1.72
TPSA132.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 10-piperidin-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-piperidin-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-piperidin-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 118641176) is 10-piperidin-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-piperidin-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-piperidin-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 O=C1Nc2cn(C3CCNCC3)nc2C(=O)NCCOCCOc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of 10-piperidin-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 ZPDWMDZUVWRNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O4S/c30-20-17-13-34-22(27-17)14-1-6-24-18(11-14)33-10-9-32-8-7-25-21(31)19-16(26-20)12-29(28-19)15-2-4-23-5-3-15/h1,6,11-13,15,23H,2-5,7-10H2,(H,25,31)(H,26,30).
What are the key properties of 10-piperidin-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-piperidin-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 483.55 g/mol, XLogP of 1.72, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-piperidin-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 118641176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).