10-(2-piperazin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

C23H29N9O3S — CID 86299209

IUPAC10-(2-piperazin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESO=C1Nc2cn(CCN3CCNCC3)nc2C(=O)NCCOCCNc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C23H29N9O3S/c33-21-18-15-36-23(29-18)16-1-2-25-19(13-16)26-5-11-35-12-6-27-22(34)20-17(28-21)14-32(30-20)10-9-31-7-3-24-4-8-31/h1-2,13-15,24H,3-12H2,(H,25,26)(H,27,34)(H,28,33)
InChIKeyJQONLTPYFXNWAQ-UHFFFAOYSA-N
MW511.61 g/mol
LogP0.73
Rot. Bonds3

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

10-(2-piperazin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (PubChem CID 86299209) has the molecular formula C23H29N9O3S and a molecular weight of 511.61 g/mol. Its IUPAC name is 10-(2-piperazin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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-piperazin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
PubChem CID86299209
Molecular FormulaC23H29N9O3S
Molecular Weight511.61 g/mol
Exact Mass511.21
IUPAC Name10-(2-piperazin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESO=C1Nc2cn(CCN3CCNCC3)nc2C(=O)NCCOCCNc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C23H29N9O3S/c33-21-18-15-36-23(29-18)16-1-2-25-19(13-16)26-5-11-35-12-6-27-22(34)20-17(28-21)14-32(30-20)10-9-31-7-3-24-4-8-31/h1-2,13-15,24H,3-12H2,(H,25,26)(H,27,34)(H,28,33)
InChIKeyJQONLTPYFXNWAQ-UHFFFAOYSA-N
XLogP0.73
TPSA138.33 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 10-(2-piperazin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-(2-piperazin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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-piperazin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (CID 86299209) is 10-(2-piperazin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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-piperazin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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-piperazin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is O=C1Nc2cn(CCN3CCNCC3)nc2C(=O)NCCOCCNc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of 10-(2-piperazin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The InChIKey is JQONLTPYFXNWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N9O3S/c33-21-18-15-36-23(29-18)16-1-2-25-19(13-16)26-5-11-35-12-6-27-22(34)20-17(28-21)14-32(30-20)10-9-31-7-3-24-4-8-31/h1-2,13-15,24H,3-12H2,(H,25,26)(H,27,34)(H,28,33).
What are the key properties of 10-(2-piperazin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
10-(2-piperazin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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 0.73, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-piperazin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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 86299209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).