methyl (2S)-6-amino-2-methyl-5-(3-phenylpropanoylamino)-3,4-dihydro-2H-quinoline-1-carboxylate

C21H25N3O3 — CID 138472749

IUPACmethyl (2S)-6-amino-2-methyl-5-(3-phenylpropanoylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(N)c(NC(=O)CCc3ccccc3)c2CC[C@@H]1C
InChIInChI=1S/C21H25N3O3/c1-14-8-10-16-18(24(14)21(26)27-2)12-11-17(22)20(16)23-19(25)13-9-15-6-4-3-5-7-15/h3-7,11-12,14H,8-10,13,22H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeyYKYKIFXYULTTQD-AWEZNQCLSA-N
MW367.45 g/mol
LogP3.75
Rot. Bonds4

About methyl (2S)-6-amino-2-methyl-5-(3-phenylpropanoylamino)-3,4-dihydro-2H-quinoline-1-carboxylate

methyl (2S)-6-amino-2-methyl-5-(3-phenylpropanoylamino)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 138472749) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-methyl-5-(3-phenylpropanoylamino)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-methyl-5-(3-phenylpropanoylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID138472749
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namemethyl (2S)-6-amino-2-methyl-5-(3-phenylpropanoylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(N)c(NC(=O)CCc3ccccc3)c2CC[C@@H]1C
InChIInChI=1S/C21H25N3O3/c1-14-8-10-16-18(24(14)21(26)27-2)12-11-17(22)20(16)23-19(25)13-9-15-6-4-3-5-7-15/h3-7,11-12,14H,8-10,13,22H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeyYKYKIFXYULTTQD-AWEZNQCLSA-N
XLogP3.75
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 5,6-diamino-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 142545515
methyl 3-[2-(dimethylamino)ethyl]-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 138479419
methyl (7S)-3-(azetidin-3-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 138479153
N-(2-amino-6-chlorophenyl)-3-phenylpropanamide
CID 62084084
methyl (7S)-2-benzyl-7-methyl-3-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 142546276
methyl (7S)-2-benzyl-3-[(1R)-1-cyclohexylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 165078439
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
CID 903123
cis-(1S,4S)-4-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
CID 138472716
methyl (7S)-2-benzyl-7-methyl-3-[(2R)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 164514079
3-[(7S)-6-methoxycarbonyl-7-methyl-3,7,8,9-tetrahydroimidazo[4,5-f]quinolin-2-yl]-3-phenylpropanoic acid
CID 138472564
methyl (7S)-2-benzyl-3-[(1R,3R)-3-ethylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 176983491
4-[6-methoxycarbonyl-7-methyl-2-(1-phenylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 138472464

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-methyl-5-(3-phenylpropanoylamino)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl (2S)-6-amino-2-methyl-5-(3-phenylpropanoylamino)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 138472749) is methyl (2S)-6-amino-2-methyl-5-(3-phenylpropanoylamino)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl (2S)-6-amino-2-methyl-5-(3-phenylpropanoylamino)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl (2S)-6-amino-2-methyl-5-(3-phenylpropanoylamino)-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccc(N)c(NC(=O)CCc3ccccc3)c2CC[C@@H]1C.
What is the InChIKey of methyl (2S)-6-amino-2-methyl-5-(3-phenylpropanoylamino)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is YKYKIFXYULTTQD-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-14-8-10-16-18(24(14)21(26)27-2)12-11-17(22)20(16)23-19(25)13-9-15-6-4-3-5-7-15/h3-7,11-12,14H,8-10,13,22H2,1-2H3,(H,23,25)/t14-/m0/s1.
What are the key properties of methyl (2S)-6-amino-2-methyl-5-(3-phenylpropanoylamino)-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl (2S)-6-amino-2-methyl-5-(3-phenylpropanoylamino)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-methyl-5-(3-phenylpropanoylamino)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 138472749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).