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

C24H29N7O4S — CID 118641269

IUPAC10-[(1-methylpiperidin-4-yl)methyl]-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESCN1CCC(Cn2cc3c(n2)C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C24H29N7O4S/c1-30-7-3-16(4-8-30)13-31-14-18-21(29-31)23(33)26-6-9-34-10-11-35-20-12-17(2-5-25-20)24-28-19(15-36-24)22(32)27-18/h2,5,12,14-16H,3-4,6-11,13H2,1H3,(H,26,33)(H,27,32)
InChIKeyOPHAAXSHPRFSEH-UHFFFAOYSA-N
MW511.61 g/mol
LogP2.13
Rot. Bonds2

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

10-[(1-methylpiperidin-4-yl)methyl]-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (PubChem CID 118641269) has the molecular formula C24H29N7O4S and a molecular weight of 511.61 g/mol. Its IUPAC name is 10-[(1-methylpiperidin-4-yl)methyl]-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione.

Molecular Properties

Compound Name10-[(1-methylpiperidin-4-yl)methyl]-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
PubChem CID118641269
Molecular FormulaC24H29N7O4S
Molecular Weight511.61 g/mol
Exact Mass511.20
IUPAC Name10-[(1-methylpiperidin-4-yl)methyl]-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESCN1CCC(Cn2cc3c(n2)C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1
InChIInChI=1S/C24H29N7O4S/c1-30-7-3-16(4-8-30)13-31-14-18-21(29-31)23(33)26-6-9-34-10-11-35-20-12-17(2-5-25-20)24-28-19(15-36-24)22(32)27-18/h2,5,12,14-16H,3-4,6-11,13H2,1H3,(H,26,33)(H,27,32)
InChIKeyOPHAAXSHPRFSEH-UHFFFAOYSA-N
XLogP2.13
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 10-[(1-methylpiperidin-4-yl)methyl]-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[(1-methylpiperidin-4-yl)methyl]-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The IUPAC name of 10-[(1-methylpiperidin-4-yl)methyl]-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (CID 118641269) is 10-[(1-methylpiperidin-4-yl)methyl]-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione.
What is the SMILES notation for 10-[(1-methylpiperidin-4-yl)methyl]-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The canonical SMILES for 10-[(1-methylpiperidin-4-yl)methyl]-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is CN1CCC(Cn2cc3c(n2)C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N3)CC1.
What is the InChIKey of 10-[(1-methylpiperidin-4-yl)methyl]-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The InChIKey is OPHAAXSHPRFSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O4S/c1-30-7-3-16(4-8-30)13-31-14-18-21(29-31)23(33)26-6-9-34-10-11-35-20-12-17(2-5-25-20)24-28-19(15-36-24)22(32)27-18/h2,5,12,14-16H,3-4,6-11,13H2,1H3,(H,26,33)(H,27,32).
What are the key properties of 10-[(1-methylpiperidin-4-yl)methyl]-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
10-[(1-methylpiperidin-4-yl)methyl]-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione has a molecular weight of 511.61 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(1-methylpiperidin-4-yl)methyl]-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is sourced from PubChem (CID 118641269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).