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

C26H32N6O4S — CID 147481983

IUPAC10-[2-(1-methylpiperidin-4-yl)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESCN1CCC(CCn2cc3c(n2)C(=O)CCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C26H32N6O4S/c1-31-9-5-18(6-10-31)7-11-32-16-20-24(30-32)22(33)3-2-12-35-13-14-36-23-15-19(4-8-27-23)26-29-21(17-37-26)25(34)28-20/h4,8,15-18H,2-3,5-7,9-14H2,1H3,(H,28,34)
InChIKeyFDVHXHQLBYHHJC-UHFFFAOYSA-N
MW524.65 g/mol
LogP3.76
Rot. Bonds3

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

10-[2-(1-methylpiperidin-4-yl)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (PubChem CID 147481983) has the molecular formula C26H32N6O4S and a molecular weight of 524.65 g/mol. Its IUPAC name is 10-[2-(1-methylpiperidin-4-yl)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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-(1-methylpiperidin-4-yl)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
PubChem CID147481983
Molecular FormulaC26H32N6O4S
Molecular Weight524.65 g/mol
Exact Mass524.22
IUPAC Name10-[2-(1-methylpiperidin-4-yl)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESCN1CCC(CCn2cc3c(n2)C(=O)CCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C26H32N6O4S/c1-31-9-5-18(6-10-31)7-11-32-16-20-24(30-32)22(33)3-2-12-35-13-14-36-23-15-19(4-8-27-23)26-29-21(17-37-26)25(34)28-20/h4,8,15-18H,2-3,5-7,9-14H2,1H3,(H,28,34)
InChIKeyFDVHXHQLBYHHJC-UHFFFAOYSA-N
XLogP3.76
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.65
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 10-[2-(1-methylpiperidin-4-yl)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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-(1-methylpiperidin-4-yl)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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-(1-methylpiperidin-4-yl)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (CID 147481983) is 10-[2-(1-methylpiperidin-4-yl)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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-(1-methylpiperidin-4-yl)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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-(1-methylpiperidin-4-yl)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is CN1CCC(CCn2cc3c(n2)C(=O)CCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.
What is the InChIKey of 10-[2-(1-methylpiperidin-4-yl)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The InChIKey is FDVHXHQLBYHHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4S/c1-31-9-5-18(6-10-31)7-11-32-16-20-24(30-32)22(33)3-2-12-35-13-14-36-23-15-19(4-8-27-23)26-29-21(17-37-26)25(34)28-20/h4,8,15-18H,2-3,5-7,9-14H2,1H3,(H,28,34).
What are the key properties of 10-[2-(1-methylpiperidin-4-yl)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
10-[2-(1-methylpiperidin-4-yl)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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 524.65 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(1-methylpiperidin-4-yl)ethyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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 147481983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).