16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione

C25H32N8O4S — CID 122472091

IUPAC16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
SMILESCS(=O)(=O)N1CCC(n2cc3c(n2)C(=O)NCCCCCCn2cc(cn2)-c2cccc(n2)C(=O)N3)CC1
InChIInChI=1S/C25H32N8O4S/c1-38(36,37)32-13-9-19(10-14-32)33-17-22-23(30-33)25(35)26-11-4-2-3-5-12-31-16-18(15-27-31)20-7-6-8-21(28-20)24(34)29-22/h6-8,15-17,19H,2-5,9-14H2,1H3,(H,26,35)(H,29,34)
InChIKeyDNKPCIXTLNUSBO-UHFFFAOYSA-N
MW540.65 g/mol
LogP2.29
Rot. Bonds2

About 16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione

16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione (PubChem CID 122472091) has the molecular formula C25H32N8O4S and a molecular weight of 540.65 g/mol. Its IUPAC name is 16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione.

Molecular Properties

Compound Name16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
PubChem CID122472091
Molecular FormulaC25H32N8O4S
Molecular Weight540.65 g/mol
Exact Mass540.23
IUPAC Name16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
SMILESCS(=O)(=O)N1CCC(n2cc3c(n2)C(=O)NCCCCCCn2cc(cn2)-c2cccc(n2)C(=O)N3)CC1
InChIInChI=1S/C25H32N8O4S/c1-38(36,37)32-13-9-19(10-14-32)33-17-22-23(30-33)25(35)26-11-4-2-3-5-12-31-16-18(15-27-31)20-7-6-8-21(28-20)24(34)29-22/h6-8,15-17,19H,2-5,9-14H2,1H3,(H,26,35)(H,29,34)
InChIKeyDNKPCIXTLNUSBO-UHFFFAOYSA-N
XLogP2.29
TPSA144.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The IUPAC name of 16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione (CID 122472091) is 16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione.
What is the SMILES notation for 16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The canonical SMILES for 16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione is CS(=O)(=O)N1CCC(n2cc3c(n2)C(=O)NCCCCCCn2cc(cn2)-c2cccc(n2)C(=O)N3)CC1.
What is the InChIKey of 16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The InChIKey is DNKPCIXTLNUSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O4S/c1-38(36,37)32-13-9-19(10-14-32)33-17-22-23(30-33)25(35)26-11-4-2-3-5-12-31-16-18(15-27-31)20-7-6-8-21(28-20)24(34)29-22/h6-8,15-17,19H,2-5,9-14H2,1H3,(H,26,35)(H,29,34).
What are the key properties of 16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione has a molecular weight of 540.65 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione is sourced from PubChem (CID 122472091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).