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

C45H50ClN5O7S — CID 178026915

IUPACN-[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
SMILESC[C@@H](c1ccc(S(=O)(=O)c2cccc(OC=CC(=O)Nc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)c(Cl)c3)c2)cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C45H50ClN5O7S/c1-30(50-21-23-51(24-22-50)34-6-3-2-4-7-34)31-11-14-36(15-12-31)59(56,57)37-9-5-8-35(27-37)58-25-20-44(55)48-33-13-10-32(40(46)26-33)28-47-29-42(53)38-16-18-41(52)45-39(38)17-19-43(54)49-45/h5,8-20,25-27,30,34,42,47,52-53H,2-4,6-7,21-24,28-29H2,1H3,(H,48,55)(H,49,54)/t30-,42-/m0/s1
InChIKeyIQBVBVOMDGSFIU-MIKJVJEASA-N
MW840.44 g/mol
LogP7.09
Rot. Bonds14

About 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

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 (PubChem CID 178026915) has the molecular formula C45H50ClN5O7S and a molecular weight of 840.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID178026915
Molecular FormulaC45H50ClN5O7S
Molecular Weight840.44 g/mol
Exact Mass839.31
IUPAC NameN-[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
SMILESC[C@@H](c1ccc(S(=O)(=O)c2cccc(OC=CC(=O)Nc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)c(Cl)c3)c2)cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C45H50ClN5O7S/c1-30(50-21-23-51(24-22-50)34-6-3-2-4-7-34)31-11-14-36(15-12-31)59(56,57)37-9-5-8-35(27-37)58-25-20-44(55)48-33-13-10-32(40(46)26-33)28-47-29-42(53)38-16-18-41(52)45-39(38)17-19-43(54)49-45/h5,8-20,25-27,30,34,42,47,52-53H,2-4,6-7,21-24,28-29H2,1H3,(H,48,55)(H,49,54)/t30-,42-/m0/s1
InChIKeyIQBVBVOMDGSFIU-MIKJVJEASA-N
XLogP7.09
TPSA164.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.44
LogP ≤ 57.09
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'}

Analyze 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 with MolForge

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Related Compounds

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
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
3-amino-N-[2-[3-[4-[(1S)-1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]prop-2-enamide
CID 178026985
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[2-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate
CID 90201187
8-hydroxy-5-[(1R)-1-hydroxy-2-(9-piperidin-1-ylnonylamino)ethyl]-1H-quinolin-2-one
CID 151406566
2-piperidin-1-ylethyl N-[[3-[[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate
CID 123410321
8-hydroxy-5-[1-hydroxy-2-[(2-methoxy-4-methylphenyl)methylamino]ethyl]-1H-quinolin-2-one
CID 167055215
2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxybenzoyl]piperidin-4-yl]phenyl]-2-phenylacetaldehyde
CID 155441106
(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
2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[3-[3-[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylic acid
CID 146401665
N-[(2-chlorophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide
CID 68926633

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](c1ccc(S(=O)(=O)c2cccc(OC=CC(=O)Nc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)c(Cl)c3)c2)cc1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 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?
The InChIKey is IQBVBVOMDGSFIU-MIKJVJEASA-N. The full InChI is InChI=1S/C45H50ClN5O7S/c1-30(50-21-23-51(24-22-50)34-6-3-2-4-7-34)31-11-14-36(15-12-31)59(56,57)37-9-5-8-35(27-37)58-25-20-44(55)48-33-13-10-32(40(46)26-33)28-47-29-42(53)38-16-18-41(52)45-39(38)17-19-43(54)49-45/h5,8-20,25-27,30,34,42,47,52-53H,2-4,6-7,21-24,28-29H2,1H3,(H,48,55)(H,49,54)/t30-,42-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 840.44 g/mol, XLogP of 7.09, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178026915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).