11-[2-(4-methylpiperazin-1-yl)ethyl]-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(12),9,21,23-heptaene-6,13-dione

C24H31N9O3S — CID 86299206

IUPAC11-[2-(4-methylpiperazin-1-yl)ethyl]-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(12),9,21,23-heptaene-6,13-dione
SMILESCN1CCN(CCn2ncc3c2C(=O)NCCOCCNc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C24H31N9O3S/c1-31-6-8-32(9-7-31)10-11-33-21-18(15-28-33)29-22(34)19-16-37-24(30-19)17-2-3-25-20(14-17)26-4-12-36-13-5-27-23(21)35/h2-3,14-16H,4-13H2,1H3,(H,25,26)(H,27,35)(H,29,34)
InChIKeyFCBMTZFDTGQPAD-UHFFFAOYSA-N
MW525.64 g/mol
LogP1.07
Rot. Bonds3

About 11-[2-(4-methylpiperazin-1-yl)ethyl]-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(12),9,21,23-heptaene-6,13-dione

11-[2-(4-methylpiperazin-1-yl)ethyl]-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(12),9,21,23-heptaene-6,13-dione (PubChem CID 86299206) has the molecular formula C24H31N9O3S and a molecular weight of 525.64 g/mol. Its IUPAC name is 11-[2-(4-methylpiperazin-1-yl)ethyl]-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(12),9,21,23-heptaene-6,13-dione.

Molecular Properties

Compound Name11-[2-(4-methylpiperazin-1-yl)ethyl]-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione
PubChem CID86299206
Molecular FormulaC24H31N9O3S
Molecular Weight525.64 g/mol
Exact Mass525.23
IUPAC Name11-[2-(4-methylpiperazin-1-yl)ethyl]-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(12),9,21,23-heptaene-6,13-dione
SMILESCN1CCN(CCn2ncc3c2C(=O)NCCOCCNc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C24H31N9O3S/c1-31-6-8-32(9-7-31)10-11-33-21-18(15-28-33)29-22(34)19-16-37-24(30-19)17-2-3-25-20(14-17)26-4-12-36-13-5-27-23(21)35/h2-3,14-16H,4-13H2,1H3,(H,25,26)(H,27,35)(H,29,34)
InChIKeyFCBMTZFDTGQPAD-UHFFFAOYSA-N
XLogP1.07
TPSA129.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.64
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 11-[2-(4-methylpiperazin-1-yl)ethyl]-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(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-7,10,11,14,20,22,26-heptazatetracyclo[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-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione (CID 86299206) is 11-[2-(4-methylpiperazin-1-yl)ethyl]-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(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-7,10,11,14,20,22,26-heptazatetracyclo[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-7,10,11,14,20,22,26-heptazatetracyclo[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)NCCOCCNc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.
What is the InChIKey of 11-[2-(4-methylpiperazin-1-yl)ethyl]-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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 FCBMTZFDTGQPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N9O3S/c1-31-6-8-32(9-7-31)10-11-33-21-18(15-28-33)29-22(34)19-16-37-24(30-19)17-2-3-25-20(14-17)26-4-12-36-13-5-27-23(21)35/h2-3,14-16H,4-13H2,1H3,(H,25,26)(H,27,35)(H,29,34).
What are the key properties of 11-[2-(4-methylpiperazin-1-yl)ethyl]-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(12),9,21,23-heptaene-6,13-dione?
11-[2-(4-methylpiperazin-1-yl)ethyl]-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(12),9,21,23-heptaene-6,13-dione has a molecular weight of 525.64 g/mol, XLogP of 1.07, 3 rotatable bonds, 3 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-7,10,11,14,20,22,26-heptazatetracyclo[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 86299206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).