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

C26H24ClNO6 — CID 1123294

IUPAC(4-methoxyphenyl)methyl (4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cc3c(cc2Cl)OCO3)cc1
InChIInChI=1S/C26H24ClNO6/c1-14-23(26(30)32-12-15-6-8-16(31-2)9-7-15)24(25-19(28-14)4-3-5-20(25)29)17-10-21-22(11-18(17)27)34-13-33-21/h6-11,24,28H,3-5,12-13H2,1-2H3/t24-/m1/s1
InChIKeyDGULTXHEKTXOBO-XMMPIXPASA-N
MW481.93 g/mol
LogP4.79
Rot. Bonds5

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

(4-methoxyphenyl)methyl (4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1123294) has the molecular formula C26H24ClNO6 and a molecular weight of 481.93 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1123294
Molecular FormulaC26H24ClNO6
Molecular Weight481.93 g/mol
Exact Mass481.13
IUPAC Name(4-methoxyphenyl)methyl (4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cc3c(cc2Cl)OCO3)cc1
InChIInChI=1S/C26H24ClNO6/c1-14-23(26(30)32-12-15-6-8-16(31-2)9-7-15)24(25-19(28-14)4-3-5-20(25)29)17-10-21-22(11-18(17)27)34-13-33-21/h6-11,24,28H,3-5,12-13H2,1-2H3/t24-/m1/s1
InChIKeyDGULTXHEKTXOBO-XMMPIXPASA-N
XLogP4.79
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.93
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(4-methoxyphenyl)methyl (4R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073306
(4-methoxyphenyl)methyl 4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864019
(4-methoxyphenyl)methyl 4-(3-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863530
(4-methoxyphenyl)methyl (4R)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1360143
(4-methoxyphenyl)methyl (4R)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1007521
(4-methoxyphenyl)methyl (4R)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1123230
(4-methoxyphenyl)methyl (4R)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1084637
(4-methoxyphenyl)methyl (4R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113121
2-phenoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864217
(4-methoxyphenyl)methyl (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361271
4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 2949071
benzyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3105921

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1123294) is (4-methoxyphenyl)methyl (4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cc3c(cc2Cl)OCO3)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is DGULTXHEKTXOBO-XMMPIXPASA-N. The full InChI is InChI=1S/C26H24ClNO6/c1-14-23(26(30)32-12-15-6-8-16(31-2)9-7-15)24(25-19(28-14)4-3-5-20(25)29)17-10-21-22(11-18(17)27)34-13-33-21/h6-11,24,28H,3-5,12-13H2,1-2H3/t24-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
(4-methoxyphenyl)methyl (4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 481.93 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1123294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).