methyl (4R)-1-(2-phenyltriazole-4-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate

C20H18N4O3 — CID 97057176

IUPACmethyl (4R)-1-(2-phenyltriazole-4-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate
SMILESCOC(=O)[C@@H]1CCN(C(=O)c2cnn(-c3ccccc3)n2)c2ccccc21
InChIInChI=1S/C20H18N4O3/c1-27-20(26)16-11-12-23(18-10-6-5-9-15(16)18)19(25)17-13-21-24(22-17)14-7-3-2-4-8-14/h2-10,13,16H,11-12H2,1H3/t16-/m1/s1
InChIKeyAUNCMSHQSCXUOK-MRXNPFEDSA-N
MW362.39 g/mol
LogP2.57
Rot. Bonds3

About methyl (4R)-1-(2-phenyltriazole-4-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate

methyl (4R)-1-(2-phenyltriazole-4-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate (PubChem CID 97057176) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is methyl (4R)-1-(2-phenyltriazole-4-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-1-(2-phenyltriazole-4-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate
PubChem CID97057176
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Namemethyl (4R)-1-(2-phenyltriazole-4-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate
SMILESCOC(=O)[C@@H]1CCN(C(=O)c2cnn(-c3ccccc3)n2)c2ccccc21
InChIInChI=1S/C20H18N4O3/c1-27-20(26)16-11-12-23(18-10-6-5-9-15(16)18)19(25)17-13-21-24(22-17)14-7-3-2-4-8-14/h2-10,13,16H,11-12H2,1H3/t16-/m1/s1
InChIKeyAUNCMSHQSCXUOK-MRXNPFEDSA-N
XLogP2.57
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-phenyltriazol-4-yl)methanone
CID 51644128
methyl (4S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3,4-dihydro-2H-quinoline-4-carboxylate
CID 99629302
methyl 1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3,4-dihydro-2H-quinoline-4-carboxylate
CID 119033594
methyl 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-4-carboxylate
CID 615024
methyl (4S)-5-(2-phenyltriazole-4-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 97105128
methyl 1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate
CID 75395498
methyl (4R)-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate
CID 125044320
methyl 1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate
CID 75391876
methyl (4R)-1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate
CID 97057179
methyl 2-[(3R)-1-(2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982434
(4-ethoxypiperidin-1-yl)-(2-phenyltriazol-4-yl)methanone
CID 56817705
[4-(5-methoxypyrimidin-2-yl)oxypiperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 154576711

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-1-(2-phenyltriazole-4-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate?
The IUPAC name of methyl (4R)-1-(2-phenyltriazole-4-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate (CID 97057176) is methyl (4R)-1-(2-phenyltriazole-4-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate.
What is the SMILES notation for methyl (4R)-1-(2-phenyltriazole-4-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate?
The canonical SMILES for methyl (4R)-1-(2-phenyltriazole-4-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate is COC(=O)[C@@H]1CCN(C(=O)c2cnn(-c3ccccc3)n2)c2ccccc21.
What is the InChIKey of methyl (4R)-1-(2-phenyltriazole-4-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate?
The InChIKey is AUNCMSHQSCXUOK-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-27-20(26)16-11-12-23(18-10-6-5-9-15(16)18)19(25)17-13-21-24(22-17)14-7-3-2-4-8-14/h2-10,13,16H,11-12H2,1H3/t16-/m1/s1.
What are the key properties of methyl (4R)-1-(2-phenyltriazole-4-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate?
methyl (4R)-1-(2-phenyltriazole-4-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-1-(2-phenyltriazole-4-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate is sourced from PubChem (CID 97057176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).