10-[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),4,8,11,21,23-heptaene-6,13-dione

C24H30N8O4S — CID 86298936

IUPAC10-[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),4,8,11,21,23-heptaene-6,13-dione
SMILESCN1CCN(CCn2cc3c(n2)C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C24H30N8O4S/c1-30-5-7-31(8-6-30)9-10-32-15-18-21(29-32)23(34)26-4-11-35-12-13-36-20-14-17(2-3-25-20)24-28-19(16-37-24)22(33)27-18/h2-3,14-16H,4-13H2,1H3,(H,26,34)(H,27,33)
InChIKeyIYBGZMHWHFZWDT-UHFFFAOYSA-N
MW526.62 g/mol
LogP1.04
Rot. Bonds3

About 10-[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),4,8,11,21,23-heptaene-6,13-dione

10-[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),4,8,11,21,23-heptaene-6,13-dione (PubChem CID 86298936) has the molecular formula C24H30N8O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is 10-[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),4,8,11,21,23-heptaene-6,13-dione.

Molecular Properties

Compound Name10-[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),4,8,11,21,23-heptaene-6,13-dione
PubChem CID86298936
Molecular FormulaC24H30N8O4S
Molecular Weight526.62 g/mol
Exact Mass526.21
IUPAC Name10-[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),4,8,11,21,23-heptaene-6,13-dione
SMILESCN1CCN(CCn2cc3c(n2)C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C24H30N8O4S/c1-30-5-7-31(8-6-30)9-10-32-15-18-21(29-32)23(34)26-4-11-35-12-13-36-20-14-17(2-3-25-20)24-28-19(16-37-24)22(33)27-18/h2-3,14-16H,4-13H2,1H3,(H,26,34)(H,27,33)
InChIKeyIYBGZMHWHFZWDT-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 10-[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),4,8,11,21,23-heptaene-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[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),4,8,11,21,23-heptaene-6,13-dione?
The IUPAC name of 10-[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),4,8,11,21,23-heptaene-6,13-dione (CID 86298936) is 10-[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),4,8,11,21,23-heptaene-6,13-dione.
What is the SMILES notation for 10-[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),4,8,11,21,23-heptaene-6,13-dione?
The canonical SMILES for 10-[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),4,8,11,21,23-heptaene-6,13-dione is CN1CCN(CCn2cc3c(n2)C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.
What is the InChIKey of 10-[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),4,8,11,21,23-heptaene-6,13-dione?
The InChIKey is IYBGZMHWHFZWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O4S/c1-30-5-7-31(8-6-30)9-10-32-15-18-21(29-32)23(34)26-4-11-35-12-13-36-20-14-17(2-3-25-20)24-28-19(16-37-24)22(33)27-18/h2-3,14-16H,4-13H2,1H3,(H,26,34)(H,27,33).
What are the key properties of 10-[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),4,8,11,21,23-heptaene-6,13-dione?
10-[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),4,8,11,21,23-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 10-[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),4,8,11,21,23-heptaene-6,13-dione is sourced from PubChem (CID 86298936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).