4-[(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methyl]benzoic acid;methyl 7-chloro-3-[[4-[[4-(dimethylamino)-2-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate

C57H50Cl2N4O10 — CID 158937770

IUPAC4-[(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methyl]benzoic acid;methyl 7-chloro-3-[[4-[[4-(dimethylamino)-2-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(Cc2ccc(C(=O)NC(C)(C)CC(=O)N(C)C)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.COC(=O)c1c(Cc2ccc(C(=O)O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C32H32ClN3O5.C25H18ClNO5/c1-32(2,19-27(37)35(3)4)34-30(39)21-13-11-20(12-14-21)17-25-28(31(40)41-5)36(23-9-7-6-8-10-23)26-18-22(33)15-16-24(26)29(25)38;1-32-25(31)22-20(13-15-7-9-16(10-8-15)24(29)30)23(28)19-12-11-17(26)14-21(19)27(22)18-5-3-2-4-6-18/h6-16,18H,17,19H2,1-5H3,(H,34,39);2-12,14H,13H2,1H3,(H,29,30)
InChIKeyJJWCPZQIUAKNGE-UHFFFAOYSA-N
MW1021.95 g/mol
LogP9.73
Rot. Bonds13

About 4-[(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methyl]benzoic acid;methyl 7-chloro-3-[[4-[[4-(dimethylamino)-2-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate

4-[(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methyl]benzoic acid;methyl 7-chloro-3-[[4-[[4-(dimethylamino)-2-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 158937770) has the molecular formula C57H50Cl2N4O10 and a molecular weight of 1021.95 g/mol. Its IUPAC name is 4-[(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methyl]benzoic acid;methyl 7-chloro-3-[[4-[[4-(dimethylamino)-2-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Name4-[(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methyl]benzoic acid;methyl 7-chloro-3-[[4-[[4-(dimethylamino)-2-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID158937770
Molecular FormulaC57H50Cl2N4O10
Molecular Weight1021.95 g/mol
Exact Mass1020.29
IUPAC Name4-[(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methyl]benzoic acid;methyl 7-chloro-3-[[4-[[4-(dimethylamino)-2-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(Cc2ccc(C(=O)NC(C)(C)CC(=O)N(C)C)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.COC(=O)c1c(Cc2ccc(C(=O)O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C32H32ClN3O5.C25H18ClNO5/c1-32(2,19-27(37)35(3)4)34-30(39)21-13-11-20(12-14-21)17-25-28(31(40)41-5)36(23-9-7-6-8-10-23)26-18-22(33)15-16-24(26)29(25)38;1-32-25(31)22-20(13-15-7-9-16(10-8-15)24(29)30)23(28)19-12-11-17(26)14-21(19)27(22)18-5-3-2-4-6-18/h6-16,18H,17,19H2,1-5H3,(H,34,39);2-12,14H,13H2,1H3,(H,29,30)
InChIKeyJJWCPZQIUAKNGE-UHFFFAOYSA-N
XLogP9.73
TPSA183.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.95
LogP ≤ 59.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methyl]benzoic acid;methyl 7-chloro-3-[[4-[[4-(dimethylamino)-2-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of 4-[(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methyl]benzoic acid;methyl 7-chloro-3-[[4-[[4-(dimethylamino)-2-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (CID 158937770) is 4-[(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methyl]benzoic acid;methyl 7-chloro-3-[[4-[[4-(dimethylamino)-2-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for 4-[(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methyl]benzoic acid;methyl 7-chloro-3-[[4-[[4-(dimethylamino)-2-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for 4-[(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methyl]benzoic acid;methyl 7-chloro-3-[[4-[[4-(dimethylamino)-2-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is COC(=O)c1c(Cc2ccc(C(=O)NC(C)(C)CC(=O)N(C)C)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.COC(=O)c1c(Cc2ccc(C(=O)O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of 4-[(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methyl]benzoic acid;methyl 7-chloro-3-[[4-[[4-(dimethylamino)-2-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is JJWCPZQIUAKNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN3O5.C25H18ClNO5/c1-32(2,19-27(37)35(3)4)34-30(39)21-13-11-20(12-14-21)17-25-28(31(40)41-5)36(23-9-7-6-8-10-23)26-18-22(33)15-16-24(26)29(25)38;1-32-25(31)22-20(13-15-7-9-16(10-8-15)24(29)30)23(28)19-12-11-17(26)14-21(19)27(22)18-5-3-2-4-6-18/h6-16,18H,17,19H2,1-5H3,(H,34,39);2-12,14H,13H2,1H3,(H,29,30).
What are the key properties of 4-[(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methyl]benzoic acid;methyl 7-chloro-3-[[4-[[4-(dimethylamino)-2-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
4-[(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methyl]benzoic acid;methyl 7-chloro-3-[[4-[[4-(dimethylamino)-2-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 1021.95 g/mol, XLogP of 9.73, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methyl]benzoic acid;methyl 7-chloro-3-[[4-[[4-(dimethylamino)-2-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 158937770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).