4-[4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-methylquinolin-3-yl]sulfonyl-2-fluorophenol;propane

C35H50FN5O3S — CID 156728913

IUPAC4-[4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-methylquinolin-3-yl]sulfonyl-2-fluorophenol;propane
SMILESCCC.CCN1CCN(C2CCN(C3CCN(c4c(S(=O)(=O)c5ccc(O)c(F)c5)cnc5ccc(C)cc45)CC3)CC2)CC1
InChIInChI=1S/C32H42FN5O3S.C3H8/c1-3-35-16-18-37(19-17-35)25-8-12-36(13-9-25)24-10-14-38(15-11-24)32-27-20-23(2)4-6-29(27)34-22-31(32)42(40,41)26-5-7-30(39)28(33)21-26;1-3-2/h4-7,20-22,24-25,39H,3,8-19H2,1-2H3;3H2,1-2H3
InChIKeyKPXVBMCMAVFJAS-UHFFFAOYSA-N
MW639.88 g/mol
LogP5.71
Rot. Bonds6

About 4-[4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-methylquinolin-3-yl]sulfonyl-2-fluorophenol;propane

4-[4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-methylquinolin-3-yl]sulfonyl-2-fluorophenol;propane (PubChem CID 156728913) has the molecular formula C35H50FN5O3S and a molecular weight of 639.88 g/mol. Its IUPAC name is 4-[4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-methylquinolin-3-yl]sulfonyl-2-fluorophenol;propane.

Molecular Properties

Compound Name4-[4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-methylquinolin-3-yl]sulfonyl-2-fluorophenol;propane
PubChem CID156728913
Molecular FormulaC35H50FN5O3S
Molecular Weight639.88 g/mol
Exact Mass639.36
IUPAC Name4-[4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-methylquinolin-3-yl]sulfonyl-2-fluorophenol;propane
SMILESCCC.CCN1CCN(C2CCN(C3CCN(c4c(S(=O)(=O)c5ccc(O)c(F)c5)cnc5ccc(C)cc45)CC3)CC2)CC1
InChIInChI=1S/C32H42FN5O3S.C3H8/c1-3-35-16-18-37(19-17-35)25-8-12-36(13-9-25)24-10-14-38(15-11-24)32-27-20-23(2)4-6-29(27)34-22-31(32)42(40,41)26-5-7-30(39)28(33)21-26;1-3-2/h4-7,20-22,24-25,39H,3,8-19H2,1-2H3;3H2,1-2H3
InChIKeyKPXVBMCMAVFJAS-UHFFFAOYSA-N
XLogP5.71
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.88
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-methylquinolin-3-yl]sulfonyl-2-fluorophenol;propane?
The IUPAC name of 4-[4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-methylquinolin-3-yl]sulfonyl-2-fluorophenol;propane (CID 156728913) is 4-[4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-methylquinolin-3-yl]sulfonyl-2-fluorophenol;propane.
What is the SMILES notation for 4-[4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-methylquinolin-3-yl]sulfonyl-2-fluorophenol;propane?
The canonical SMILES for 4-[4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-methylquinolin-3-yl]sulfonyl-2-fluorophenol;propane is CCC.CCN1CCN(C2CCN(C3CCN(c4c(S(=O)(=O)c5ccc(O)c(F)c5)cnc5ccc(C)cc45)CC3)CC2)CC1.
What is the InChIKey of 4-[4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-methylquinolin-3-yl]sulfonyl-2-fluorophenol;propane?
The InChIKey is KPXVBMCMAVFJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42FN5O3S.C3H8/c1-3-35-16-18-37(19-17-35)25-8-12-36(13-9-25)24-10-14-38(15-11-24)32-27-20-23(2)4-6-29(27)34-22-31(32)42(40,41)26-5-7-30(39)28(33)21-26;1-3-2/h4-7,20-22,24-25,39H,3,8-19H2,1-2H3;3H2,1-2H3.
What are the key properties of 4-[4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-methylquinolin-3-yl]sulfonyl-2-fluorophenol;propane?
4-[4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-methylquinolin-3-yl]sulfonyl-2-fluorophenol;propane has a molecular weight of 639.88 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-6-methylquinolin-3-yl]sulfonyl-2-fluorophenol;propane is sourced from PubChem (CID 156728913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).