11-(2-piperazin-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(12),9,21,23-heptaene-6,13-dione

C23H28N8O4S — CID 118636259

IUPAC11-(2-piperazin-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(12),9,21,23-heptaene-6,13-dione
SMILESO=C1Nc2cnn(CCN3CCNCC3)c2C(=O)NCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C23H28N8O4S/c32-21-18-15-36-23(29-18)16-1-2-25-19(13-16)35-12-11-34-10-5-26-22(33)20-17(28-21)14-27-31(20)9-8-30-6-3-24-4-7-30/h1-2,13-15,24H,3-12H2,(H,26,33)(H,28,32)
InChIKeyGNCXRRDRNBXROZ-UHFFFAOYSA-N
MW512.60 g/mol
LogP0.70
Rot. Bonds3

About 11-(2-piperazin-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(12),9,21,23-heptaene-6,13-dione

11-(2-piperazin-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(12),9,21,23-heptaene-6,13-dione (PubChem CID 118636259) has the molecular formula C23H28N8O4S and a molecular weight of 512.60 g/mol. Its IUPAC name is 11-(2-piperazin-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(12),9,21,23-heptaene-6,13-dione.

Molecular Properties

Compound Name11-(2-piperazin-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(12),9,21,23-heptaene-6,13-dione
PubChem CID118636259
Molecular FormulaC23H28N8O4S
Molecular Weight512.60 g/mol
Exact Mass512.20
IUPAC Name11-(2-piperazin-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(12),9,21,23-heptaene-6,13-dione
SMILESO=C1Nc2cnn(CCN3CCNCC3)c2C(=O)NCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C23H28N8O4S/c32-21-18-15-36-23(29-18)16-1-2-25-19(13-16)35-12-11-34-10-5-26-22(33)20-17(28-21)14-27-31(20)9-8-30-6-3-24-4-7-30/h1-2,13-15,24H,3-12H2,(H,26,33)(H,28,32)
InChIKeyGNCXRRDRNBXROZ-UHFFFAOYSA-N
XLogP0.70
TPSA135.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 11-(2-piperazin-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(12),9,21,23-heptaene-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2-piperazin-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(12),9,21,23-heptaene-6,13-dione?
The IUPAC name of 11-(2-piperazin-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(12),9,21,23-heptaene-6,13-dione (CID 118636259) is 11-(2-piperazin-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(12),9,21,23-heptaene-6,13-dione.
What is the SMILES notation for 11-(2-piperazin-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(12),9,21,23-heptaene-6,13-dione?
The canonical SMILES for 11-(2-piperazin-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(12),9,21,23-heptaene-6,13-dione is O=C1Nc2cnn(CCN3CCNCC3)c2C(=O)NCCOCCOc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of 11-(2-piperazin-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(12),9,21,23-heptaene-6,13-dione?
The InChIKey is GNCXRRDRNBXROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O4S/c32-21-18-15-36-23(29-18)16-1-2-25-19(13-16)35-12-11-34-10-5-26-22(33)20-17(28-21)14-27-31(20)9-8-30-6-3-24-4-7-30/h1-2,13-15,24H,3-12H2,(H,26,33)(H,28,32).
What are the key properties of 11-(2-piperazin-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(12),9,21,23-heptaene-6,13-dione?
11-(2-piperazin-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(12),9,21,23-heptaene-6,13-dione has a molecular weight of 512.60 g/mol, XLogP of 0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-piperazin-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(12),9,21,23-heptaene-6,13-dione is sourced from PubChem (CID 118636259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).