11-[2-(4-methylpiperazin-1-yl)ethyl]-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione

C25H32N8O3S — CID 149370056

IUPAC11-[2-(4-methylpiperazin-1-yl)ethyl]-17-oxa-3-thia-7,10,11,20,22,26-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)CCCOCCNc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C25H32N8O3S/c1-31-7-9-32(10-8-31)11-12-33-23-19(16-28-33)29-24(35)20-17-37-25(30-20)18-4-5-26-22(15-18)27-6-14-36-13-2-3-21(23)34/h4-5,15-17H,2-3,6-14H2,1H3,(H,26,27)(H,29,35)
InChIKeyYJPVGVGAOSNGMU-UHFFFAOYSA-N
MW524.65 g/mol
LogP2.31
Rot. Bonds3

About 11-[2-(4-methylpiperazin-1-yl)ethyl]-17-oxa-3-thia-7,10,11,20,22,26-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-oxa-3-thia-7,10,11,20,22,26-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 149370056) has the molecular formula C25H32N8O3S and a molecular weight of 524.65 g/mol. Its IUPAC name is 11-[2-(4-methylpiperazin-1-yl)ethyl]-17-oxa-3-thia-7,10,11,20,22,26-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-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione
PubChem CID149370056
Molecular FormulaC25H32N8O3S
Molecular Weight524.65 g/mol
Exact Mass524.23
IUPAC Name11-[2-(4-methylpiperazin-1-yl)ethyl]-17-oxa-3-thia-7,10,11,20,22,26-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)CCCOCCNc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C25H32N8O3S/c1-31-7-9-32(10-8-31)11-12-33-23-19(16-28-33)29-24(35)20-17-37-25(30-20)18-4-5-26-22(15-18)27-6-14-36-13-2-3-21(23)34/h4-5,15-17H,2-3,6-14H2,1H3,(H,26,27)(H,29,35)
InChIKeyYJPVGVGAOSNGMU-UHFFFAOYSA-N
XLogP2.31
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.65
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 11-[2-(4-methylpiperazin-1-yl)ethyl]-17-oxa-3-thia-7,10,11,20,22,26-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-(4-methylpiperazin-1-yl)ethyl]-17-oxa-3-thia-7,10,11,20,22,26-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-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione (CID 149370056) is 11-[2-(4-methylpiperazin-1-yl)ethyl]-17-oxa-3-thia-7,10,11,20,22,26-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-oxa-3-thia-7,10,11,20,22,26-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-oxa-3-thia-7,10,11,20,22,26-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)CCCOCCNc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.
What is the InChIKey of 11-[2-(4-methylpiperazin-1-yl)ethyl]-17-oxa-3-thia-7,10,11,20,22,26-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 YJPVGVGAOSNGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O3S/c1-31-7-9-32(10-8-31)11-12-33-23-19(16-28-33)29-24(35)20-17-37-25(30-20)18-4-5-26-22(15-18)27-6-14-36-13-2-3-21(23)34/h4-5,15-17H,2-3,6-14H2,1H3,(H,26,27)(H,29,35).
What are the key properties of 11-[2-(4-methylpiperazin-1-yl)ethyl]-17-oxa-3-thia-7,10,11,20,22,26-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-oxa-3-thia-7,10,11,20,22,26-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 524.65 g/mol, XLogP of 2.31, 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-oxa-3-thia-7,10,11,20,22,26-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 149370056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).