ethyl 4-[4-[(2S)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]piperidine-1-carboxylate

C33H36ClN3O4 — CID 68922002

IUPACethyl 4-[4-[(2S)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2ccc(C(=O)N3c4ccccc4C(N(C(C)=O)c4ccc(Cl)cc4)C[C@@H]3C)cc2)CC1
InChIInChI=1S/C33H36ClN3O4/c1-4-41-33(40)35-19-17-25(18-20-35)24-9-11-26(12-10-24)32(39)36-22(2)21-31(29-7-5-6-8-30(29)36)37(23(3)38)28-15-13-27(34)14-16-28/h5-16,22,25,31H,4,17-21H2,1-3H3/t22-,31?/m0/s1
InChIKeyMIQKAQDXRJFRIF-DEUJGTPJSA-N
MW574.12 g/mol
LogP7.21
Rot. Bonds5

About ethyl 4-[4-[(2S)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]piperidine-1-carboxylate

ethyl 4-[4-[(2S)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]piperidine-1-carboxylate (PubChem CID 68922002) has the molecular formula C33H36ClN3O4 and a molecular weight of 574.12 g/mol. Its IUPAC name is ethyl 4-[4-[(2S)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(2S)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]piperidine-1-carboxylate
PubChem CID68922002
Molecular FormulaC33H36ClN3O4
Molecular Weight574.12 g/mol
Exact Mass573.24
IUPAC Nameethyl 4-[4-[(2S)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2ccc(C(=O)N3c4ccccc4C(N(C(C)=O)c4ccc(Cl)cc4)C[C@@H]3C)cc2)CC1
InChIInChI=1S/C33H36ClN3O4/c1-4-41-33(40)35-19-17-25(18-20-35)24-9-11-26(12-10-24)32(39)36-22(2)21-31(29-7-5-6-8-30(29)36)37(23(3)38)28-15-13-27(34)14-16-28/h5-16,22,25,31H,4,17-21H2,1-3H3/t22-,31?/m0/s1
InChIKeyMIQKAQDXRJFRIF-DEUJGTPJSA-N
XLogP7.21
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.12
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[4-[(2S)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]piperidine-1-carboxylate with MolForge

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Related Compounds

N-[(2S,4R)-1-[4-(1-acetylpiperidin-4-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 58859837
N-(4-chlorophenyl)-N-[1-(4-iodobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 76613782
N-[1-[4-(3-aminopropoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide
CID 68921537
4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]cyclohexane-1-carboxylic acid
CID 68921611
ethyl 2-[4-[acetyl-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]phenyl]acetate
CID 69425424
N-(4-chlorophenyl)-N-[(4S)-1-(4-hydroxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]propanamide
CID 69466487
4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide
CID 58859825
N-(4-chlorophenyl)-N-[2-methyl-1-[4-(3-pyrrol-1-ylpropoxy)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 68921766
3-[[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]methyl]benzoic acid
CID 68921381
4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N-methylanilino]-2,2-dimethylbutanoic acid
CID 11671312
N-(4-chlorophenyl)-N-[1-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-5-yl)methoxy]benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 68920823
ethyl 2-[[5-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,2-oxazol-3-yl]oxy]acetate
CID 86601698

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2S)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(2S)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]piperidine-1-carboxylate (CID 68922002) is ethyl 4-[4-[(2S)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(2S)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(2S)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(c2ccc(C(=O)N3c4ccccc4C(N(C(C)=O)c4ccc(Cl)cc4)C[C@@H]3C)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[(2S)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]piperidine-1-carboxylate?
The InChIKey is MIQKAQDXRJFRIF-DEUJGTPJSA-N. The full InChI is InChI=1S/C33H36ClN3O4/c1-4-41-33(40)35-19-17-25(18-20-35)24-9-11-26(12-10-24)32(39)36-22(2)21-31(29-7-5-6-8-30(29)36)37(23(3)38)28-15-13-27(34)14-16-28/h5-16,22,25,31H,4,17-21H2,1-3H3/t22-,31?/m0/s1.
What are the key properties of ethyl 4-[4-[(2S)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]piperidine-1-carboxylate?
ethyl 4-[4-[(2S)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]piperidine-1-carboxylate has a molecular weight of 574.12 g/mol, XLogP of 7.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2S)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 68922002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).