methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]benzoate

C25H24N4O5 — CID 70976485

IUPACmethyl 4-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc([N+](=O)[O-])cn2)C[C@H](C)N3C(C)=O)cc1
InChIInChI=1S/C25H24N4O5/c1-15-12-22(27-24-11-9-20(14-26-24)29(32)33)21-13-19(8-10-23(21)28(15)16(2)30)17-4-6-18(7-5-17)25(31)34-3/h4-11,13-15,22H,12H2,1-3H3,(H,26,27)/t15-,22+/m0/s1
InChIKeyRJARSVQXBZWNDA-OYHNWAKOSA-N
MW460.49 g/mol
LogP4.74
Rot. Bonds5

About methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]benzoate

methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]benzoate (PubChem CID 70976485) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]benzoate
PubChem CID70976485
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Namemethyl 4-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc([N+](=O)[O-])cn2)C[C@H](C)N3C(C)=O)cc1
InChIInChI=1S/C25H24N4O5/c1-15-12-22(27-24-11-9-20(14-26-24)29(32)33)21-13-19(8-10-23(21)28(15)16(2)30)17-4-6-18(7-5-17)25(31)34-3/h4-11,13-15,22H,12H2,1-3H3,(H,26,27)/t15-,22+/m0/s1
InChIKeyRJARSVQXBZWNDA-OYHNWAKOSA-N
XLogP4.74
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
CID 70309575
1-[2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 67207683
1-[(2R,4S)-2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 52932799
1-[(2S,4R)-2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-(3H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 148785687
1-[2-methyl-6-[4-(morpholine-4-carbonyl)phenyl]-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 78077976
2-[4-[(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-N-(1,3-dihydroxypropan-2-yl)acetamide
CID 71469145
2-[4-[1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-N-(1,3-dihydroxypropan-2-yl)acetamide
CID 78078166
ethyl 6-[(2R,4R)-1-acetyl-2-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]pyridine-3-carboxylate
CID 135259712
4-[(2S,4R)-1-acetyl-2-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-N-(2,3-dihydroxypropyl)benzamide
CID 70976660
[1-[4-[(2S,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-3-phenylpropan-2-yl]carbamic acid
CID 67207668
formic acid;1-[(2S,4R)-2-methyl-4-(pyridin-2-ylamino)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 71468645
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride
CID 140591791

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]benzoate?
The IUPAC name of methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]benzoate (CID 70976485) is methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]benzoate?
The canonical SMILES for methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]benzoate is COC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc([N+](=O)[O-])cn2)C[C@H](C)N3C(C)=O)cc1.
What is the InChIKey of methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]benzoate?
The InChIKey is RJARSVQXBZWNDA-OYHNWAKOSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-15-12-22(27-24-11-9-20(14-26-24)29(32)33)21-13-19(8-10-23(21)28(15)16(2)30)17-4-6-18(7-5-17)25(31)34-3/h4-11,13-15,22H,12H2,1-3H3,(H,26,27)/t15-,22+/m0/s1.
What are the key properties of methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]benzoate?
methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]benzoate has a molecular weight of 460.49 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]benzoate is sourced from PubChem (CID 70976485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).