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

C24H31N9O3S — CID 86299207

IUPAC10-[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),4,8,11,21,23-heptaene-6,13-dione
SMILESCN1CCN(CCn2cc3c(n2)C(=O)NCCOCCNc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C24H31N9O3S/c1-31-6-8-32(9-7-31)10-11-33-15-18-21(30-33)23(35)27-5-13-36-12-4-26-20-14-17(2-3-25-20)24-29-19(16-37-24)22(34)28-18/h2-3,14-16H,4-13H2,1H3,(H,25,26)(H,27,35)(H,28,34)
InChIKeyRIFQHZBZLBMHSK-UHFFFAOYSA-N
MW525.64 g/mol
LogP1.07
Rot. Bonds3

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

10-[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),4,8,11,21,23-heptaene-6,13-dione (PubChem CID 86299207) has the molecular formula C24H31N9O3S and a molecular weight of 525.64 g/mol. Its IUPAC name is 10-[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),4,8,11,21,23-heptaene-6,13-dione.

Molecular Properties

Compound Name10-[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),4,8,11,21,23-heptaene-6,13-dione
PubChem CID86299207
Molecular FormulaC24H31N9O3S
Molecular Weight525.64 g/mol
Exact Mass525.23
IUPAC Name10-[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),4,8,11,21,23-heptaene-6,13-dione
SMILESCN1CCN(CCn2cc3c(n2)C(=O)NCCOCCNc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C24H31N9O3S/c1-31-6-8-32(9-7-31)10-11-33-15-18-21(30-33)23(35)27-5-13-36-12-4-26-20-14-17(2-3-25-20)24-29-19(16-37-24)22(34)28-18/h2-3,14-16H,4-13H2,1H3,(H,25,26)(H,27,35)(H,28,34)
InChIKeyRIFQHZBZLBMHSK-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 10-[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),4,8,11,21,23-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-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The IUPAC name of 10-[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),4,8,11,21,23-heptaene-6,13-dione (CID 86299207) is 10-[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),4,8,11,21,23-heptaene-6,13-dione.
What is the SMILES notation for 10-[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),4,8,11,21,23-heptaene-6,13-dione?
The canonical SMILES for 10-[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),4,8,11,21,23-heptaene-6,13-dione is CN1CCN(CCn2cc3c(n2)C(=O)NCCOCCNc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.
What is the InChIKey of 10-[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),4,8,11,21,23-heptaene-6,13-dione?
The InChIKey is RIFQHZBZLBMHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N9O3S/c1-31-6-8-32(9-7-31)10-11-33-15-18-21(30-33)23(35)27-5-13-36-12-4-26-20-14-17(2-3-25-20)24-29-19(16-37-24)22(34)28-18/h2-3,14-16H,4-13H2,1H3,(H,25,26)(H,27,35)(H,28,34).
What are the key properties of 10-[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),4,8,11,21,23-heptaene-6,13-dione?
10-[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),4,8,11,21,23-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 10-[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),4,8,11,21,23-heptaene-6,13-dione is sourced from PubChem (CID 86299207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).