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

C25H27NO4 — CID 7088671

IUPACbutyl (4R,7S)-4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccco1
InChIInChI=1S/C25H27NO4/c1-3-4-12-30-25(28)22-16(2)26-19-14-18(17-9-6-5-7-10-17)15-20(27)23(19)24(22)21-11-8-13-29-21/h5-11,13,18,22,24H,3-4,12,14-15H2,1-2H3/t18-,22?,24+/m0/s1
InChIKeyFOPFPWSPNNVJTE-VZLRJCJHSA-N
MW405.49 g/mol
LogP5.20
Rot. Bonds6

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

butyl (4R,7S)-4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7088671) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is butyl (4R,7S)-4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl (4R,7S)-4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7088671
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Namebutyl (4R,7S)-4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccco1
InChIInChI=1S/C25H27NO4/c1-3-4-12-30-25(28)22-16(2)26-19-14-18(17-9-6-5-7-10-17)15-20(27)23(19)24(22)21-11-8-13-29-21/h5-11,13,18,22,24H,3-4,12,14-15H2,1-2H3/t18-,22?,24+/m0/s1
InChIKeyFOPFPWSPNNVJTE-VZLRJCJHSA-N
XLogP5.20
TPSA68.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.49
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

butyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088653
propyl (4R,7R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090425
propyl (4R)-4-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7066565
ethyl (4R,7S)-4-(2-chlorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7449125
ethyl 2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 78444406
propyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088607
ethyl (4S,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7449131
butyl (4S,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7102481
2-ethoxyethyl (4R,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090459
2-methoxyethyl (4S,7R)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089977
ethyl (4S,7R)-4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6966655
propyl (4R,7R)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088637

Frequently Asked Questions

What is the IUPAC name of butyl (4R,7S)-4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of butyl (4R,7S)-4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7088671) is butyl (4R,7S)-4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for butyl (4R,7S)-4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for butyl (4R,7S)-4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccco1.
What is the InChIKey of butyl (4R,7S)-4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is FOPFPWSPNNVJTE-VZLRJCJHSA-N. The full InChI is InChI=1S/C25H27NO4/c1-3-4-12-30-25(28)22-16(2)26-19-14-18(17-9-6-5-7-10-17)15-20(27)23(19)24(22)21-11-8-13-29-21/h5-11,13,18,22,24H,3-4,12,14-15H2,1-2H3/t18-,22?,24+/m0/s1.
What are the key properties of butyl (4R,7S)-4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
butyl (4R,7S)-4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 405.49 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (4R,7S)-4-(furan-2-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7088671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).