10-(2-piperidin-1-ylethyl)-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

C24H29N7O4S — CID 86299001

IUPAC10-(2-piperidin-1-ylethyl)-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(CCN3CCCCC3)nc2C(=O)NCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C24H29N7O4S/c32-22-19-16-36-24(28-19)17-4-5-25-20(14-17)35-13-12-34-11-6-26-23(33)21-18(27-22)15-31(29-21)10-9-30-7-2-1-3-8-30/h4-5,14-16H,1-3,6-13H2,(H,26,33)(H,27,32)
InChIKeyWRGGKBLCWRHKDM-UHFFFAOYSA-N
MW511.61 g/mol
LogP2.28
Rot. Bonds3

About 10-(2-piperidin-1-ylethyl)-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-(2-piperidin-1-ylethyl)-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 86299001) has the molecular formula C24H29N7O4S and a molecular weight of 511.61 g/mol. Its IUPAC name is 10-(2-piperidin-1-ylethyl)-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-(2-piperidin-1-ylethyl)-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 CID86299001
Molecular FormulaC24H29N7O4S
Molecular Weight511.61 g/mol
Exact Mass511.20
IUPAC Name10-(2-piperidin-1-ylethyl)-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(CCN3CCCCC3)nc2C(=O)NCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C24H29N7O4S/c32-22-19-16-36-24(28-19)17-4-5-25-20(14-17)35-13-12-34-11-6-26-23(33)21-18(27-22)15-31(29-21)10-9-30-7-2-1-3-8-30/h4-5,14-16H,1-3,6-13H2,(H,26,33)(H,27,32)
InChIKeyWRGGKBLCWRHKDM-UHFFFAOYSA-N
XLogP2.28
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 10-(2-piperidin-1-ylethyl)-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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 10-(2-piperidin-1-ylethyl)-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-(2-piperidin-1-ylethyl)-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 86299001) is 10-(2-piperidin-1-ylethyl)-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-(2-piperidin-1-ylethyl)-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-(2-piperidin-1-ylethyl)-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(CCN3CCCCC3)nc2C(=O)NCCOCCOc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of 10-(2-piperidin-1-ylethyl)-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 WRGGKBLCWRHKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O4S/c32-22-19-16-36-24(28-19)17-4-5-25-20(14-17)35-13-12-34-11-6-26-23(33)21-18(27-22)15-31(29-21)10-9-30-7-2-1-3-8-30/h4-5,14-16H,1-3,6-13H2,(H,26,33)(H,27,32).
What are the key properties of 10-(2-piperidin-1-ylethyl)-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-(2-piperidin-1-ylethyl)-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 511.61 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-piperidin-1-ylethyl)-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 86299001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).