4-[4-(4-piperidin-1-ylpiperidin-1-yl)piperidin-1-yl]-3-[4-(2,3,3-trimethylbutan-2-yloxy)phenyl]sulfonylquinoline

C37H52N4O3S — CID 156728900

IUPAC4-[4-(4-piperidin-1-ylpiperidin-1-yl)piperidin-1-yl]-3-[4-(2,3,3-trimethylbutan-2-yloxy)phenyl]sulfonylquinoline
SMILESCC(C)(C)C(C)(C)Oc1ccc(S(=O)(=O)c2cnc3ccccc3c2N2CCC(N3CCC(N4CCCCC4)CC3)CC2)cc1
InChIInChI=1S/C37H52N4O3S/c1-36(2,3)37(4,5)44-30-13-15-31(16-14-30)45(42,43)34-27-38-33-12-8-7-11-32(33)35(34)41-25-19-29(20-26-41)40-23-17-28(18-24-40)39-21-9-6-10-22-39/h7-8,11-16,27-29H,6,9-10,17-26H2,1-5H3
InChIKeyCEENLHFJWZROCO-UHFFFAOYSA-N
MW632.92 g/mol
LogP7.19
Rot. Bonds7

About 4-[4-(4-piperidin-1-ylpiperidin-1-yl)piperidin-1-yl]-3-[4-(2,3,3-trimethylbutan-2-yloxy)phenyl]sulfonylquinoline

4-[4-(4-piperidin-1-ylpiperidin-1-yl)piperidin-1-yl]-3-[4-(2,3,3-trimethylbutan-2-yloxy)phenyl]sulfonylquinoline (PubChem CID 156728900) has the molecular formula C37H52N4O3S and a molecular weight of 632.92 g/mol. Its IUPAC name is 4-[4-(4-piperidin-1-ylpiperidin-1-yl)piperidin-1-yl]-3-[4-(2,3,3-trimethylbutan-2-yloxy)phenyl]sulfonylquinoline.

Molecular Properties

Compound Name4-[4-(4-piperidin-1-ylpiperidin-1-yl)piperidin-1-yl]-3-[4-(2,3,3-trimethylbutan-2-yloxy)phenyl]sulfonylquinoline
PubChem CID156728900
Molecular FormulaC37H52N4O3S
Molecular Weight632.92 g/mol
Exact Mass632.38
IUPAC Name4-[4-(4-piperidin-1-ylpiperidin-1-yl)piperidin-1-yl]-3-[4-(2,3,3-trimethylbutan-2-yloxy)phenyl]sulfonylquinoline
SMILESCC(C)(C)C(C)(C)Oc1ccc(S(=O)(=O)c2cnc3ccccc3c2N2CCC(N3CCC(N4CCCCC4)CC3)CC2)cc1
InChIInChI=1S/C37H52N4O3S/c1-36(2,3)37(4,5)44-30-13-15-31(16-14-30)45(42,43)34-27-38-33-12-8-7-11-32(33)35(34)41-25-19-29(20-26-41)40-23-17-28(18-24-40)39-21-9-6-10-22-39/h7-8,11-16,27-29H,6,9-10,17-26H2,1-5H3
InChIKeyCEENLHFJWZROCO-UHFFFAOYSA-N
XLogP7.19
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.92
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-piperidin-1-ylpiperidin-1-yl)piperidin-1-yl]-3-[4-(2,3,3-trimethylbutan-2-yloxy)phenyl]sulfonylquinoline?
The IUPAC name of 4-[4-(4-piperidin-1-ylpiperidin-1-yl)piperidin-1-yl]-3-[4-(2,3,3-trimethylbutan-2-yloxy)phenyl]sulfonylquinoline (CID 156728900) is 4-[4-(4-piperidin-1-ylpiperidin-1-yl)piperidin-1-yl]-3-[4-(2,3,3-trimethylbutan-2-yloxy)phenyl]sulfonylquinoline.
What is the SMILES notation for 4-[4-(4-piperidin-1-ylpiperidin-1-yl)piperidin-1-yl]-3-[4-(2,3,3-trimethylbutan-2-yloxy)phenyl]sulfonylquinoline?
The canonical SMILES for 4-[4-(4-piperidin-1-ylpiperidin-1-yl)piperidin-1-yl]-3-[4-(2,3,3-trimethylbutan-2-yloxy)phenyl]sulfonylquinoline is CC(C)(C)C(C)(C)Oc1ccc(S(=O)(=O)c2cnc3ccccc3c2N2CCC(N3CCC(N4CCCCC4)CC3)CC2)cc1.
What is the InChIKey of 4-[4-(4-piperidin-1-ylpiperidin-1-yl)piperidin-1-yl]-3-[4-(2,3,3-trimethylbutan-2-yloxy)phenyl]sulfonylquinoline?
The InChIKey is CEENLHFJWZROCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N4O3S/c1-36(2,3)37(4,5)44-30-13-15-31(16-14-30)45(42,43)34-27-38-33-12-8-7-11-32(33)35(34)41-25-19-29(20-26-41)40-23-17-28(18-24-40)39-21-9-6-10-22-39/h7-8,11-16,27-29H,6,9-10,17-26H2,1-5H3.
What are the key properties of 4-[4-(4-piperidin-1-ylpiperidin-1-yl)piperidin-1-yl]-3-[4-(2,3,3-trimethylbutan-2-yloxy)phenyl]sulfonylquinoline?
4-[4-(4-piperidin-1-ylpiperidin-1-yl)piperidin-1-yl]-3-[4-(2,3,3-trimethylbutan-2-yloxy)phenyl]sulfonylquinoline has a molecular weight of 632.92 g/mol, XLogP of 7.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-piperidin-1-ylpiperidin-1-yl)piperidin-1-yl]-3-[4-(2,3,3-trimethylbutan-2-yloxy)phenyl]sulfonylquinoline is sourced from PubChem (CID 156728900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).