ethyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C24H25NO4 — CID 1014397

IUPACethyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(C)o1
InChIInChI=1S/C24H25NO4/c1-4-28-24(27)21-15(3)25-18-12-17(16-8-6-5-7-9-16)13-19(26)22(18)23(21)20-11-10-14(2)29-20/h5-11,17,23,25H,4,12-13H2,1-3H3/t17-,23-/m1/s1
InChIKeyPPTGZLJDDUQLIG-UZUQRXQVSA-N
MW391.47 g/mol
LogP4.51
Rot. Bonds4

About ethyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

ethyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1014397) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1014397
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Nameethyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(C)o1
InChIInChI=1S/C24H25NO4/c1-4-28-24(27)21-15(3)25-18-12-17(16-8-6-5-7-9-16)13-19(26)22(18)23(21)20-11-10-14(2)29-20/h5-11,17,23,25H,4,12-13H2,1-3H3/t17-,23-/m1/s1
InChIKeyPPTGZLJDDUQLIG-UZUQRXQVSA-N
XLogP4.51
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

methyl (4R,7S)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1349882
methyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1349873
ethyl (4S,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 28595532
ethyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1268648
ethyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399178
ethyl (4R,7R)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110651
ethyl (4S,7R)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359404
ethyl (4S,7R)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359770
ethyl (4R,7R)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359403
propyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3141213
ethyl 4-(5-methylfuran-2-yl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5103099
2-methoxyethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51422373

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1014397) is ethyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(C)o1.
What is the InChIKey of ethyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is PPTGZLJDDUQLIG-UZUQRXQVSA-N. The full InChI is InChI=1S/C24H25NO4/c1-4-28-24(27)21-15(3)25-18-12-17(16-8-6-5-7-9-16)13-19(26)22(18)23(21)20-11-10-14(2)29-20/h5-11,17,23,25H,4,12-13H2,1-3H3/t17-,23-/m1/s1.
What are the key properties of ethyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
ethyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1014397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).