(3S)-1-[1-[1-[3-(4-dodecoxyphenyl)sulfonyl-6-[(S)-methylsulfinyl]quinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-3-ol

C43H64N4O5S2 — CID 156683760

About (3S)-1-[1-[1-[3-(4-dodecoxyphenyl)sulfonyl-6-[(S)-methylsulfinyl]quinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-3-ol

(3S)-1-[1-[1-[3-(4-dodecoxyphenyl)sulfonyl-6-[(S)-methylsulfinyl]quinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-3-ol (PubChem CID 156683760) has the molecular formula C43H64N4O5S2 and a molecular weight of 781.14 g/mol. Its IUPAC name is (3S)-1-[1-[1-[3-(4-dodecoxyphenyl)sulfonyl-6-[(S)-methylsulfinyl]quinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-3-ol.

Molecular Properties

• Compound Name: (3S)-1-[1-[1-[3-(4-dodecoxyphenyl)sulfonyl-6-[(S)-methylsulfinyl]quinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-3-ol
• PubChem CID: 156683760
• Molecular Formula: C43H64N4O5S2
• Molecular Weight: 781.14 g/mol
• Exact Mass: 780.43
• IUPAC Name: (3S)-1-[1-[1-[3-(4-dodecoxyphenyl)sulfonyl-6-[(S)-methylsulfinyl]quinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-3-ol
• SMILES: CCCCCCCCCCCCOc1ccc(S(=O)(=O)c2cnc3ccc([S@](C)=O)cc3c2N2CCC(N3CCC(N4CCC[C@H](O)C4)CC3)CC2)cc1
• InChI: InChI=1S/C43H64N4O5S2/c1-3-4-5-6-7-8-9-10-11-12-30-52-37-15-18-39(19-16-37)54(50,51)42-32-44-41-20-17-38(53(2)49)31-40(41)43(42)46-28-23-34(24-29-46)45-26-21-35(22-27-45)47-25-13-14-36(48)33-47/h15-20,31-32,34-36,48H,3-14,21-30,33H2,1-2H3/t36-,53-/m0/s1
• InChIKey: GFVQUWASKHQHMH-NYAURWBNSA-N
• XLogP: 7.99
• TPSA: 103.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.14
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[1-[3-(4-dodecoxyphenyl)sulfonyl-6-[(S)-methylsulfinyl]quinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-3-ol?

The IUPAC name of (3S)-1-[1-[1-[3-(4-dodecoxyphenyl)sulfonyl-6-[(S)-methylsulfinyl]quinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-3-ol (CID 156683760) is (3S)-1-[1-[1-[3-(4-dodecoxyphenyl)sulfonyl-6-[(S)-methylsulfinyl]quinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-3-ol.

What is the SMILES notation for (3S)-1-[1-[1-[3-(4-dodecoxyphenyl)sulfonyl-6-[(S)-methylsulfinyl]quinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-3-ol?

The canonical SMILES for (3S)-1-[1-[1-[3-(4-dodecoxyphenyl)sulfonyl-6-[(S)-methylsulfinyl]quinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-3-ol is CCCCCCCCCCCCOc1ccc(S(=O)(=O)c2cnc3ccc([S@](C)=O)cc3c2N2CCC(N3CCC(N4CCC[C@H](O)C4)CC3)CC2)cc1.

What is the InChIKey of (3S)-1-[1-[1-[3-(4-dodecoxyphenyl)sulfonyl-6-[(S)-methylsulfinyl]quinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-3-ol?

The InChIKey is GFVQUWASKHQHMH-NYAURWBNSA-N. The full InChI is InChI=1S/C43H64N4O5S2/c1-3-4-5-6-7-8-9-10-11-12-30-52-37-15-18-39(19-16-37)54(50,51)42-32-44-41-20-17-38(53(2)49)31-40(41)43(42)46-28-23-34(24-29-46)45-26-21-35(22-27-45)47-25-13-14-36(48)33-47/h15-20,31-32,34-36,48H,3-14,21-30,33H2,1-2H3/t36-,53-/m0/s1.

What are the key properties of (3S)-1-[1-[1-[3-(4-dodecoxyphenyl)sulfonyl-6-[(S)-methylsulfinyl]quinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-3-ol?

(3S)-1-[1-[1-[3-(4-dodecoxyphenyl)sulfonyl-6-[(S)-methylsulfinyl]quinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-3-ol has a molecular weight of 781.14 g/mol, XLogP of 7.99, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[1-[1-[3-(4-dodecoxyphenyl)sulfonyl-6-[(S)-methylsulfinyl]quinolin-4-yl]piperidin-4-yl]piperidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 156683760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).