methyl (4S,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C25H27NO7 — CID 1207758

IUPACmethyl (4S,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C25H27NO7/c1-13-22(25(28)32-5)23(15-11-20(30-3)21(31-4)12-19(15)29-2)24-16(26-13)9-14(10-17(24)27)18-7-6-8-33-18/h6-8,11-12,14,23,26H,9-10H2,1-5H3/t14-,23+/m0/s1
InChIKeyZYTPHNRZHARDGE-LFVRLGFBSA-N
MW453.49 g/mol
LogP3.84
Rot. Bonds6

About methyl (4S,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl (4S,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1207758) has the molecular formula C25H27NO7 and a molecular weight of 453.49 g/mol. Its IUPAC name is methyl (4S,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1207758
Molecular FormulaC25H27NO7
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC Namemethyl (4S,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C25H27NO7/c1-13-22(25(28)32-5)23(15-11-20(30-3)21(31-4)12-19(15)29-2)24-16(26-13)9-14(10-17(24)27)18-7-6-8-33-18/h6-8,11-12,14,23,26H,9-10H2,1-5H3/t14-,23+/m0/s1
InChIKeyZYTPHNRZHARDGE-LFVRLGFBSA-N
XLogP3.84
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (4S,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

methyl (4R,7S)-4-(2-bromophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1305416
methyl (4S,7S)-7-(furan-2-yl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1094593
methyl 4-(4-chlorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2950765
methyl (4S,7R)-4-(6-chloro-4-oxochromen-3-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1307606
methyl 4-(6-chloro-4-oxochromen-3-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2949474
methyl (4S,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1304935
methyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1125034
methyl (4S,7R)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 995663
methyl (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1125019
(5S,8S)-8-(furan-2-yl)-5-(2,4,5-trimethoxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135952524
methyl 4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2944263
methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3112936

Frequently Asked Questions

What is the IUPAC name of methyl (4S,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl (4S,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1207758) is methyl (4S,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl (4S,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl (4S,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1cc(OC)c(OC)cc1OC.
What is the InChIKey of methyl (4S,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is ZYTPHNRZHARDGE-LFVRLGFBSA-N. The full InChI is InChI=1S/C25H27NO7/c1-13-22(25(28)32-5)23(15-11-20(30-3)21(31-4)12-19(15)29-2)24-16(26-13)9-14(10-17(24)27)18-7-6-8-33-18/h6-8,11-12,14,23,26H,9-10H2,1-5H3/t14-,23+/m0/s1.
What are the key properties of methyl (4S,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl (4S,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 453.49 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1207758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).