3-[3-[4-[(1S)-1-(4-cyclopentylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]prop-2-enamide

C44H49N5O7S — CID 178026958

IUPAC3-[3-[4-[(1S)-1-(4-cyclopentylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
SMILESC[C@@H](c1ccc(S(=O)(=O)c2cccc(OC=CC(=O)Nc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)c2)cc1)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C44H49N5O7S/c1-30(48-22-24-49(25-23-48)34-5-2-3-6-34)32-11-15-36(16-12-32)57(54,55)37-8-4-7-35(27-37)56-26-21-43(53)46-33-13-9-31(10-14-33)28-45-29-41(51)38-17-19-40(50)44-39(38)18-20-42(52)47-44/h4,7-21,26-27,30,34,41,45,50-51H,2-3,5-6,22-25,28-29H2,1H3,(H,46,53)(H,47,52)/t30-,41-/m0/s1
InChIKeyWAMBKIUUJUCPDF-JFZQCQCWSA-N
MW791.97 g/mol
LogP6.04
Rot. Bonds14

About 3-[3-[4-[(1S)-1-(4-cyclopentylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]prop-2-enamide

3-[3-[4-[(1S)-1-(4-cyclopentylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 178026958) has the molecular formula C44H49N5O7S and a molecular weight of 791.97 g/mol. Its IUPAC name is 3-[3-[4-[(1S)-1-(4-cyclopentylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[3-[4-[(1S)-1-(4-cyclopentylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
PubChem CID178026958
Molecular FormulaC44H49N5O7S
Molecular Weight791.97 g/mol
Exact Mass791.34
IUPAC Name3-[3-[4-[(1S)-1-(4-cyclopentylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
SMILESC[C@@H](c1ccc(S(=O)(=O)c2cccc(OC=CC(=O)Nc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)c2)cc1)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C44H49N5O7S/c1-30(48-22-24-49(25-23-48)34-5-2-3-6-34)32-11-15-36(16-12-32)57(54,55)37-8-4-7-35(27-37)56-26-21-43(53)46-33-13-9-31(10-14-33)28-45-29-41(51)38-17-19-40(50)44-39(38)18-20-42(52)47-44/h4,7-21,26-27,30,34,41,45,50-51H,2-3,5-6,22-25,28-29H2,1H3,(H,46,53)(H,47,52)/t30-,41-/m0/s1
InChIKeyWAMBKIUUJUCPDF-JFZQCQCWSA-N
XLogP6.04
TPSA164.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.97
LogP ≤ 56.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-3-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]prop-2-enamide
CID 178026915
5-[(1R)-2-[[4-[4-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]butyl]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 178026976
5-[(1R)-2-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 178027236
[(S)-[3-[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid
CID 90204415
1-azabicyclo[2.2.2]octan-3-yl-[(R)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 71256733
(1-benzylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[[4-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]methyl]phenyl]methoxy]phenyl]-2-phenylacetate
CID 126625372
[1-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]amino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate
CID 142765401
2-[(3S)-1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]sulfonyl-methylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 66860352
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-2-oxopropoxy]phenyl]-3-phenylpropanoate
CID 148569608
6-(aminomethyl)-3-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]-1,3-benzoxazol-2-one
CID 178026868
2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl-methylamino]ethyl 4-[[3-[(S)-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
CID 154012650
2-hydroxy-2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-4-yl]phenyl]-2-phenylacetic acid
CID 155433052

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(1S)-1-(4-cyclopentylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of 3-[3-[4-[(1S)-1-(4-cyclopentylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]prop-2-enamide (CID 178026958) is 3-[3-[4-[(1S)-1-(4-cyclopentylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for 3-[3-[4-[(1S)-1-(4-cyclopentylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for 3-[3-[4-[(1S)-1-(4-cyclopentylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]prop-2-enamide is C[C@@H](c1ccc(S(=O)(=O)c2cccc(OC=CC(=O)Nc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)c2)cc1)N1CCN(C2CCCC2)CC1.
What is the InChIKey of 3-[3-[4-[(1S)-1-(4-cyclopentylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is WAMBKIUUJUCPDF-JFZQCQCWSA-N. The full InChI is InChI=1S/C44H49N5O7S/c1-30(48-22-24-49(25-23-48)34-5-2-3-6-34)32-11-15-36(16-12-32)57(54,55)37-8-4-7-35(27-37)56-26-21-43(53)46-33-13-9-31(10-14-33)28-45-29-41(51)38-17-19-40(50)44-39(38)18-20-42(52)47-44/h4,7-21,26-27,30,34,41,45,50-51H,2-3,5-6,22-25,28-29H2,1H3,(H,46,53)(H,47,52)/t30-,41-/m0/s1.
What are the key properties of 3-[3-[4-[(1S)-1-(4-cyclopentylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]prop-2-enamide?
3-[3-[4-[(1S)-1-(4-cyclopentylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 791.97 g/mol, XLogP of 6.04, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(1S)-1-(4-cyclopentylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 178026958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).