11-[2-(4-methylpiperazin-1-yl)ethyl]-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

C24H30N8O4S — CID 86299205

IUPAC11-[2-(4-methylpiperazin-1-yl)ethyl]-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
SMILESCN1CCN(CCn2ncc3c2C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C24H30N8O4S/c1-30-5-7-31(8-6-30)9-10-32-21-18(15-27-32)28-22(33)19-16-37-24(29-19)17-2-3-25-20(14-17)36-13-12-35-11-4-26-23(21)34/h2-3,14-16H,4-13H2,1H3,(H,26,34)(H,28,33)
InChIKeyJDIKHCBZUJSARO-UHFFFAOYSA-N
MW526.62 g/mol
LogP1.04
Rot. Bonds3

About 11-[2-(4-methylpiperazin-1-yl)ethyl]-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-(4-methylpiperazin-1-yl)ethyl]-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 86299205) has the molecular formula C24H30N8O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is 11-[2-(4-methylpiperazin-1-yl)ethyl]-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-(4-methylpiperazin-1-yl)ethyl]-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 CID86299205
Molecular FormulaC24H30N8O4S
Molecular Weight526.62 g/mol
Exact Mass526.21
IUPAC Name11-[2-(4-methylpiperazin-1-yl)ethyl]-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
SMILESCN1CCN(CCn2ncc3c2C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C24H30N8O4S/c1-30-5-7-31(8-6-30)9-10-32-21-18(15-27-32)28-22(33)19-16-37-24(29-19)17-2-3-25-20(14-17)36-13-12-35-11-4-26-23(21)34/h2-3,14-16H,4-13H2,1H3,(H,26,34)(H,28,33)
InChIKeyJDIKHCBZUJSARO-UHFFFAOYSA-N
XLogP1.04
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 11-[2-(4-methylpiperazin-1-yl)ethyl]-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

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 11-[2-(4-methylpiperazin-1-yl)ethyl]-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-(4-methylpiperazin-1-yl)ethyl]-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 86299205) is 11-[2-(4-methylpiperazin-1-yl)ethyl]-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-(4-methylpiperazin-1-yl)ethyl]-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-(4-methylpiperazin-1-yl)ethyl]-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 CN1CCN(CCn2ncc3c2C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.
What is the InChIKey of 11-[2-(4-methylpiperazin-1-yl)ethyl]-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 JDIKHCBZUJSARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O4S/c1-30-5-7-31(8-6-30)9-10-32-21-18(15-27-32)28-22(33)19-16-37-24(29-19)17-2-3-25-20(14-17)36-13-12-35-11-4-26-23(21)34/h2-3,14-16H,4-13H2,1H3,(H,26,34)(H,28,33).
What are the key properties of 11-[2-(4-methylpiperazin-1-yl)ethyl]-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-(4-methylpiperazin-1-yl)ethyl]-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 526.62 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(4-methylpiperazin-1-yl)ethyl]-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 86299205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).