methyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C28H29NO6 — CID 1117678

IUPACmethyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OC(C)=O
InChIInChI=1S/C28H29NO6/c1-5-34-24-15-19(11-12-23(24)35-17(3)30)26-25(28(32)33-4)16(2)29-21-13-20(14-22(31)27(21)26)18-9-7-6-8-10-18/h6-12,15,20,26,29H,5,13-14H2,1-4H3/t20-,26+/m0/s1
InChIKeyGIMRVEZIARCPLG-RXFWQSSRSA-N
MW475.54 g/mol
LogP4.55
Rot. Bonds6

About methyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1117678) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is methyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1117678
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Namemethyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OC(C)=O
InChIInChI=1S/C28H29NO6/c1-5-34-24-15-19(11-12-23(24)35-17(3)30)26-25(28(32)33-4)16(2)29-21-13-20(14-22(31)27(21)26)18-9-7-6-8-10-18/h6-12,15,20,26,29H,5,13-14H2,1-4H3/t20-,26+/m0/s1
InChIKeyGIMRVEZIARCPLG-RXFWQSSRSA-N
XLogP4.55
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R,7R)-4-(3,4-diethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51561321
methyl (4S,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 996558
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
2-phenoxyethyl 4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863580
2-phenoxyethyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 99687877
methyl 4-(4-acetyloxy-3-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3138051
methyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864729
[(2S)-butan-2-yl] (4R,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 94862084
[(2S)-butan-2-yl] (4R,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 5452891
2-ethylsulfanylethyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98129697
methyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863739
[2-ethoxy-4-(7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate
CID 3828725

Frequently Asked Questions

What is the IUPAC name of methyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1117678) is methyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OC(C)=O.
What is the InChIKey of methyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is GIMRVEZIARCPLG-RXFWQSSRSA-N. The full InChI is InChI=1S/C28H29NO6/c1-5-34-24-15-19(11-12-23(24)35-17(3)30)26-25(28(32)33-4)16(2)29-21-13-20(14-22(31)27(21)26)18-9-7-6-8-10-18/h6-12,15,20,26,29H,5,13-14H2,1-4H3/t20-,26+/m0/s1.
What are the key properties of methyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 475.54 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1117678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).