11-[2-(1-methylpiperidin-4-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(12),9,21,23-heptaene-6,13-dione

C25H31N7O4S — CID 118636267

IUPAC11-[2-(1-methylpiperidin-4-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(12),9,21,23-heptaene-6,13-dione
SMILESCN1CCC(CCn2ncc3c2C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C25H31N7O4S/c1-31-8-3-17(4-9-31)5-10-32-22-19(15-28-32)29-23(33)20-16-37-25(30-20)18-2-6-26-21(14-18)36-13-12-35-11-7-27-24(22)34/h2,6,14-17H,3-5,7-13H2,1H3,(H,27,34)(H,29,33)
InChIKeyYERLFNMURMULMZ-UHFFFAOYSA-N
MW525.64 g/mol
LogP2.52
Rot. Bonds3

About 11-[2-(1-methylpiperidin-4-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(12),9,21,23-heptaene-6,13-dione

11-[2-(1-methylpiperidin-4-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(12),9,21,23-heptaene-6,13-dione (PubChem CID 118636267) has the molecular formula C25H31N7O4S and a molecular weight of 525.64 g/mol. Its IUPAC name is 11-[2-(1-methylpiperidin-4-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(12),9,21,23-heptaene-6,13-dione.

Molecular Properties

Compound Name11-[2-(1-methylpiperidin-4-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(12),9,21,23-heptaene-6,13-dione
PubChem CID118636267
Molecular FormulaC25H31N7O4S
Molecular Weight525.64 g/mol
Exact Mass525.22
IUPAC Name11-[2-(1-methylpiperidin-4-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(12),9,21,23-heptaene-6,13-dione
SMILESCN1CCC(CCn2ncc3c2C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C25H31N7O4S/c1-31-8-3-17(4-9-31)5-10-32-22-19(15-28-32)29-23(33)20-16-37-25(30-20)18-2-6-26-21(14-18)36-13-12-35-11-7-27-24(22)34/h2,6,14-17H,3-5,7-13H2,1H3,(H,27,34)(H,29,33)
InChIKeyYERLFNMURMULMZ-UHFFFAOYSA-N
XLogP2.52
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 11-[2-(1-methylpiperidin-4-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(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-(1-methylpiperidin-4-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(12),9,21,23-heptaene-6,13-dione?
The IUPAC name of 11-[2-(1-methylpiperidin-4-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(12),9,21,23-heptaene-6,13-dione (CID 118636267) is 11-[2-(1-methylpiperidin-4-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(12),9,21,23-heptaene-6,13-dione.
What is the SMILES notation for 11-[2-(1-methylpiperidin-4-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(12),9,21,23-heptaene-6,13-dione?
The canonical SMILES for 11-[2-(1-methylpiperidin-4-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(12),9,21,23-heptaene-6,13-dione is CN1CCC(CCn2ncc3c2C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.
What is the InChIKey of 11-[2-(1-methylpiperidin-4-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(12),9,21,23-heptaene-6,13-dione?
The InChIKey is YERLFNMURMULMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O4S/c1-31-8-3-17(4-9-31)5-10-32-22-19(15-28-32)29-23(33)20-16-37-25(30-20)18-2-6-26-21(14-18)36-13-12-35-11-7-27-24(22)34/h2,6,14-17H,3-5,7-13H2,1H3,(H,27,34)(H,29,33).
What are the key properties of 11-[2-(1-methylpiperidin-4-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(12),9,21,23-heptaene-6,13-dione?
11-[2-(1-methylpiperidin-4-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(12),9,21,23-heptaene-6,13-dione has a molecular weight of 525.64 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(1-methylpiperidin-4-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(12),9,21,23-heptaene-6,13-dione is sourced from PubChem (CID 118636267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).