ethyl (2R,4S)-4-[(3,5-dicyanophenyl)methyl-[5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]pyrimidin-2-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C38H36N6O4 — CID 58147500

IUPACethyl (2R,4S)-4-[(3,5-dicyanophenyl)methyl-[5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]pyrimidin-2-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C)cc2[C@@H](N(Cc2cc(C#N)cc(C#N)c2)c2ncc(/C=C/C(=O)OCc3ccccc3)cn2)C[C@H]1CC
InChIInChI=1S/C38H36N6O4/c1-4-32-19-35(33-15-26(3)11-13-34(33)44(32)38(46)47-5-2)43(24-31-17-29(20-39)16-30(18-31)21-40)37-41-22-28(23-42-37)12-14-36(45)48-25-27-9-7-6-8-10-27/h6-18,22-23,32,35H,4-5,19,24-25H2,1-3H3/b14-12+/t32-,35+/m1/s1
InChIKeyQXJCAKPTWCRGQQ-NMBIPCDTSA-N
MW640.74 g/mol
LogP7.18
Rot. Bonds10

About ethyl (2R,4S)-4-[(3,5-dicyanophenyl)methyl-[5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]pyrimidin-2-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl (2R,4S)-4-[(3,5-dicyanophenyl)methyl-[5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]pyrimidin-2-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 58147500) has the molecular formula C38H36N6O4 and a molecular weight of 640.74 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[(3,5-dicyanophenyl)methyl-[5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]pyrimidin-2-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[(3,5-dicyanophenyl)methyl-[5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]pyrimidin-2-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID58147500
Molecular FormulaC38H36N6O4
Molecular Weight640.74 g/mol
Exact Mass640.28
IUPAC Nameethyl (2R,4S)-4-[(3,5-dicyanophenyl)methyl-[5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]pyrimidin-2-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C)cc2[C@@H](N(Cc2cc(C#N)cc(C#N)c2)c2ncc(/C=C/C(=O)OCc3ccccc3)cn2)C[C@H]1CC
InChIInChI=1S/C38H36N6O4/c1-4-32-19-35(33-15-26(3)11-13-34(33)44(32)38(46)47-5-2)43(24-31-17-29(20-39)16-30(18-31)21-40)37-41-22-28(23-42-37)12-14-36(45)48-25-27-9-7-6-8-10-27/h6-18,22-23,32,35H,4-5,19,24-25H2,1-3H3/b14-12+/t32-,35+/m1/s1
InChIKeyQXJCAKPTWCRGQQ-NMBIPCDTSA-N
XLogP7.18
TPSA132.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.74
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2R,4S)-4-[(3,5-dicyanophenyl)methyl-[5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]pyrimidin-2-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[(3,5-dicyanophenyl)methyl-[5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]pyrimidin-2-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[(3,5-dicyanophenyl)methyl-[5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]pyrimidin-2-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 58147500) is ethyl (2R,4S)-4-[(3,5-dicyanophenyl)methyl-[5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]pyrimidin-2-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[(3,5-dicyanophenyl)methyl-[5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]pyrimidin-2-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[(3,5-dicyanophenyl)methyl-[5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]pyrimidin-2-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(C)cc2[C@@H](N(Cc2cc(C#N)cc(C#N)c2)c2ncc(/C=C/C(=O)OCc3ccccc3)cn2)C[C@H]1CC.
What is the InChIKey of ethyl (2R,4S)-4-[(3,5-dicyanophenyl)methyl-[5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]pyrimidin-2-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is QXJCAKPTWCRGQQ-NMBIPCDTSA-N. The full InChI is InChI=1S/C38H36N6O4/c1-4-32-19-35(33-15-26(3)11-13-34(33)44(32)38(46)47-5-2)43(24-31-17-29(20-39)16-30(18-31)21-40)37-41-22-28(23-42-37)12-14-36(45)48-25-27-9-7-6-8-10-27/h6-18,22-23,32,35H,4-5,19,24-25H2,1-3H3/b14-12+/t32-,35+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[(3,5-dicyanophenyl)methyl-[5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]pyrimidin-2-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl (2R,4S)-4-[(3,5-dicyanophenyl)methyl-[5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]pyrimidin-2-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 640.74 g/mol, XLogP of 7.18, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[(3,5-dicyanophenyl)methyl-[5-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]pyrimidin-2-yl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 58147500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).