11-[2-(4-methylpiperazin-1-yl)ethyl]-17,20-dioxa-3-thia-7,10,14,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione

C25H31N7O4S — CID 126759669

IUPAC11-[2-(4-methylpiperazin-1-yl)ethyl]-17,20-dioxa-3-thia-7,10,14,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione
SMILESCN1CCN(CCC2N=CC3=C2C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C25H31N7O4S/c1-31-7-9-32(10-8-31)6-3-18-22-19(15-28-18)29-23(33)20-16-37-25(30-20)17-2-4-26-21(14-17)36-13-12-35-11-5-27-24(22)34/h2,4,14-16,18H,3,5-13H2,1H3,(H,27,34)(H,29,33)
InChIKeySWPDCUOQPMFBIE-UHFFFAOYSA-N
MW525.64 g/mol
LogP0.80
Rot. Bonds3

About 11-[2-(4-methylpiperazin-1-yl)ethyl]-17,20-dioxa-3-thia-7,10,14,22,26-pentazatetracyclo[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-7,10,14,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione (PubChem CID 126759669) has the molecular formula C25H31N7O4S and a molecular weight of 525.64 g/mol. Its IUPAC name is 11-[2-(4-methylpiperazin-1-yl)ethyl]-17,20-dioxa-3-thia-7,10,14,22,26-pentazatetracyclo[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-7,10,14,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione
PubChem CID126759669
Molecular FormulaC25H31N7O4S
Molecular Weight525.64 g/mol
Exact Mass525.22
IUPAC Name11-[2-(4-methylpiperazin-1-yl)ethyl]-17,20-dioxa-3-thia-7,10,14,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione
SMILESCN1CCN(CCC2N=CC3=C2C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C25H31N7O4S/c1-31-7-9-32(10-8-31)6-3-18-22-19(15-28-18)29-23(33)20-16-37-25(30-20)17-2-4-26-21(14-17)36-13-12-35-11-5-27-24(22)34/h2,4,14-16,18H,3,5-13H2,1H3,(H,27,34)(H,29,33)
InChIKeySWPDCUOQPMFBIE-UHFFFAOYSA-N
XLogP0.80
TPSA121.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 11-[2-(4-methylpiperazin-1-yl)ethyl]-17,20-dioxa-3-thia-7,10,14,22,26-pentazatetracyclo[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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Related Compounds

ethyl 5-[2-(2-methoxy-4-pyridinyl)-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
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6-Cyclopropylmethoxy-5-methyl-pyridine-2-carboxylic acid ((S)-3-methyl-1-thiazol-2-yl-butyl)-amide
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US9617282, Example 111
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US9617282, Example 112
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US9617282, Example 113
CID 86298936
US9617282, Example 114
CID 86299000
US9617282, Example 116
CID 86299001
US9617282, Example 43
CID 86299069
US9617282, Example 121
CID 86299070

Frequently Asked Questions

What is the IUPAC name of 11-[2-(4-methylpiperazin-1-yl)ethyl]-17,20-dioxa-3-thia-7,10,14,22,26-pentazatetracyclo[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-7,10,14,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione (CID 126759669) is 11-[2-(4-methylpiperazin-1-yl)ethyl]-17,20-dioxa-3-thia-7,10,14,22,26-pentazatetracyclo[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-7,10,14,22,26-pentazatetracyclo[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-7,10,14,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione is CN1CCN(CCC2N=CC3=C2C(=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-7,10,14,22,26-pentazatetracyclo[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 SWPDCUOQPMFBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O4S/c1-31-7-9-32(10-8-31)6-3-18-22-19(15-28-18)29-23(33)20-16-37-25(30-20)17-2-4-26-21(14-17)36-13-12-35-11-5-27-24(22)34/h2,4,14-16,18H,3,5-13H2,1H3,(H,27,34)(H,29,33).
What are the key properties of 11-[2-(4-methylpiperazin-1-yl)ethyl]-17,20-dioxa-3-thia-7,10,14,22,26-pentazatetracyclo[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-7,10,14,22,26-pentazatetracyclo[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 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(4-methylpiperazin-1-yl)ethyl]-17,20-dioxa-3-thia-7,10,14,22,26-pentazatetracyclo[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 126759669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).