methyl (2R)-2-cyclohexa-1,4-dien-1-yl-2-[(2-phenylquinoline-4-carbonyl)amino]acetate

C25H22N2O3 — CID 15411310

IUPACmethyl (2R)-2-cyclohexa-1,4-dien-1-yl-2-[(2-phenylquinoline-4-carbonyl)amino]acetate
SMILESCOC(=O)[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)C1=CCC=CC1
InChIInChI=1S/C25H22N2O3/c1-30-25(29)23(18-12-6-3-7-13-18)27-24(28)20-16-22(17-10-4-2-5-11-17)26-21-15-9-8-14-19(20)21/h2-6,8-11,13-16,23H,7,12H2,1H3,(H,27,28)/t23-/m1/s1
InChIKeySJDAUHJVXZMMGK-HSZRJFAPSA-N
MW398.46 g/mol
LogP4.45
Rot. Bonds5

About methyl (2R)-2-cyclohexa-1,4-dien-1-yl-2-[(2-phenylquinoline-4-carbonyl)amino]acetate

methyl (2R)-2-cyclohexa-1,4-dien-1-yl-2-[(2-phenylquinoline-4-carbonyl)amino]acetate (PubChem CID 15411310) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl (2R)-2-cyclohexa-1,4-dien-1-yl-2-[(2-phenylquinoline-4-carbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-cyclohexa-1,4-dien-1-yl-2-[(2-phenylquinoline-4-carbonyl)amino]acetate
PubChem CID15411310
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Namemethyl (2R)-2-cyclohexa-1,4-dien-1-yl-2-[(2-phenylquinoline-4-carbonyl)amino]acetate
SMILESCOC(=O)[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)C1=CCC=CC1
InChIInChI=1S/C25H22N2O3/c1-30-25(29)23(18-12-6-3-7-13-18)27-24(28)20-16-22(17-10-4-2-5-11-17)26-21-15-9-8-14-19(20)21/h2-6,8-11,13-16,23H,7,12H2,1H3,(H,27,28)/t23-/m1/s1
InChIKeySJDAUHJVXZMMGK-HSZRJFAPSA-N
XLogP4.45
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-phenyl-2-[(2-phenylquinoline-4-carbonyl)amino]acetate
CID 6604858
N-[2-(dimethylamino)-2-oxo-1-phenylethyl]-2-phenylquinoline-4-carboxamide
CID 10621487
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-phenylquinoline-4-carboxamide
CID 2220812
methyl (2R)-2-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]-2-phenylacetate
CID 69058488
N-[(1S)-1-(2-cyanophenyl)ethyl]-2-phenylquinoline-4-carboxamide
CID 69135579
N-propan-2-yl-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 29198652
N-[2-[(2-aminophenyl)methylamino]-2-oxo-1-phenylethyl]-2-phenylquinoline-4-carboxamide
CID 67208958
N-(4-methoxyphenyl)-2-phenylquinoline-4-carboxamide
CID 1035332
methyl 2-phenyl-2-[(3-phenylnaphthalene-1-carbonyl)amino]acetate
CID 10430798
N'-(2-methoxybenzoyl)-2-phenylquinoline-4-carbohydrazide
CID 6734416
2-(1-methylpyrazol-4-yl)-N-propan-2-ylquinoline-4-carboxamide
CID 19513034
methyl 2-[2-(3-methylphenyl)quinolin-4-yl]-2-phenylacetate
CID 132581240

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-cyclohexa-1,4-dien-1-yl-2-[(2-phenylquinoline-4-carbonyl)amino]acetate?
The IUPAC name of methyl (2R)-2-cyclohexa-1,4-dien-1-yl-2-[(2-phenylquinoline-4-carbonyl)amino]acetate (CID 15411310) is methyl (2R)-2-cyclohexa-1,4-dien-1-yl-2-[(2-phenylquinoline-4-carbonyl)amino]acetate.
What is the SMILES notation for methyl (2R)-2-cyclohexa-1,4-dien-1-yl-2-[(2-phenylquinoline-4-carbonyl)amino]acetate?
The canonical SMILES for methyl (2R)-2-cyclohexa-1,4-dien-1-yl-2-[(2-phenylquinoline-4-carbonyl)amino]acetate is COC(=O)[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)C1=CCC=CC1.
What is the InChIKey of methyl (2R)-2-cyclohexa-1,4-dien-1-yl-2-[(2-phenylquinoline-4-carbonyl)amino]acetate?
The InChIKey is SJDAUHJVXZMMGK-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-30-25(29)23(18-12-6-3-7-13-18)27-24(28)20-16-22(17-10-4-2-5-11-17)26-21-15-9-8-14-19(20)21/h2-6,8-11,13-16,23H,7,12H2,1H3,(H,27,28)/t23-/m1/s1.
What are the key properties of methyl (2R)-2-cyclohexa-1,4-dien-1-yl-2-[(2-phenylquinoline-4-carbonyl)amino]acetate?
methyl (2R)-2-cyclohexa-1,4-dien-1-yl-2-[(2-phenylquinoline-4-carbonyl)amino]acetate has a molecular weight of 398.46 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-cyclohexa-1,4-dien-1-yl-2-[(2-phenylquinoline-4-carbonyl)amino]acetate is sourced from PubChem (CID 15411310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).