ethyl 2-[8-[(4-chlorophenyl)methylcarbamoyl]-2-[[1-[2-[8-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetyl]-3,3-dimethylazetidin-2-yl]methyl]-7-oxo-3H-imidazo[4,5-f][1,8]naphthyridin-6-yl]acetate

C48H45Cl2N11O7 — CID 123586237

IUPACethyl 2-[8-[(4-chlorophenyl)methylcarbamoyl]-2-[[1-[2-[8-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetyl]-3,3-dimethylazetidin-2-yl]methyl]-7-oxo-3H-imidazo[4,5-f][1,8]naphthyridin-6-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2c3nc(CC4N(C(=O)Cn5c(=O)c(C(=O)NCc6ccc(Cl)cc6)cc6c7nc(C)n(C)c7cnc65)CC4(C)C)[nH]c3cnc21
InChIInChI=1S/C48H45Cl2N11O7/c1-6-68-39(63)23-60-42-30(15-32(47(60)67)44(64)53-18-26-7-11-28(49)12-8-26)40-34(20-51-42)56-37(57-40)17-36-48(3,4)24-61(36)38(62)22-59-43-31(41-35(21-52-43)58(5)25(2)55-41)16-33(46(59)66)45(65)54-19-27-9-13-29(50)14-10-27/h7-16,20-21,36H,6,17-19,22-24H2,1-5H3,(H,53,64)(H,54,65)(H,56,57)
InChIKeyVMUXRFDAXLKSKN-UHFFFAOYSA-N
MW958.86 g/mol
LogP5.39
Rot. Bonds13

About ethyl 2-[8-[(4-chlorophenyl)methylcarbamoyl]-2-[[1-[2-[8-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetyl]-3,3-dimethylazetidin-2-yl]methyl]-7-oxo-3H-imidazo[4,5-f][1,8]naphthyridin-6-yl]acetate

ethyl 2-[8-[(4-chlorophenyl)methylcarbamoyl]-2-[[1-[2-[8-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetyl]-3,3-dimethylazetidin-2-yl]methyl]-7-oxo-3H-imidazo[4,5-f][1,8]naphthyridin-6-yl]acetate (PubChem CID 123586237) has the molecular formula C48H45Cl2N11O7 and a molecular weight of 958.86 g/mol. Its IUPAC name is ethyl 2-[8-[(4-chlorophenyl)methylcarbamoyl]-2-[[1-[2-[8-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetyl]-3,3-dimethylazetidin-2-yl]methyl]-7-oxo-3H-imidazo[4,5-f][1,8]naphthyridin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[8-[(4-chlorophenyl)methylcarbamoyl]-2-[[1-[2-[8-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetyl]-3,3-dimethylazetidin-2-yl]methyl]-7-oxo-3H-imidazo[4,5-f][1,8]naphthyridin-6-yl]acetate
PubChem CID123586237
Molecular FormulaC48H45Cl2N11O7
Molecular Weight958.86 g/mol
Exact Mass957.29
IUPAC Nameethyl 2-[8-[(4-chlorophenyl)methylcarbamoyl]-2-[[1-[2-[8-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetyl]-3,3-dimethylazetidin-2-yl]methyl]-7-oxo-3H-imidazo[4,5-f][1,8]naphthyridin-6-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2c3nc(CC4N(C(=O)Cn5c(=O)c(C(=O)NCc6ccc(Cl)cc6)cc6c7nc(C)n(C)c7cnc65)CC4(C)C)[nH]c3cnc21
InChIInChI=1S/C48H45Cl2N11O7/c1-6-68-39(63)23-60-42-30(15-32(47(60)67)44(64)53-18-26-7-11-28(49)12-8-26)40-34(20-51-42)56-37(57-40)17-36-48(3,4)24-61(36)38(62)22-59-43-31(41-35(21-52-43)58(5)25(2)55-41)16-33(46(59)66)45(65)54-19-27-9-13-29(50)14-10-27/h7-16,20-21,36H,6,17-19,22-24H2,1-5H3,(H,53,64)(H,54,65)(H,56,57)
InChIKeyVMUXRFDAXLKSKN-UHFFFAOYSA-N
XLogP5.39
TPSA221.09 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.86
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze ethyl 2-[8-[(4-chlorophenyl)methylcarbamoyl]-2-[[1-[2-[8-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetyl]-3,3-dimethylazetidin-2-yl]methyl]-7-oxo-3H-imidazo[4,5-f][1,8]naphthyridin-6-yl]acetate with MolForge

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Related Compounds

N-[(4-chlorophenyl)methyl]-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-methyl-7-oxo-3H-imidazo[4,5-c][1,8]naphthyridine-8-carboxamide
CID 89863114
N-[(4-chlorophenyl)methyl]-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2,3-dimethyl-7-oxoimidazo[4,5-c][1,8]naphthyridine-8-carboxamide
CID 89863116
N-[(4-chlorophenyl)methyl]-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-5-oxo-13-oxa-6,8,11,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,11-pentaene-4-carboxamide
CID 89863126
N-[(4-chlorophenyl)methyl]-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-5-oxo-15-oxa-6,8,11,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,7,9,16-pentaene-4-carboxamide
CID 89863128
N-[(4-chlorophenyl)methyl]-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-3H-imidazo[4,5-c][1,8]naphthyridine-8-carboxamide
CID 89863163
N-[(4-chlorophenyl)methyl]-2-ethyl-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxo-3H-imidazo[4,5-c][1,8]naphthyridine-8-carboxamide
CID 89863164
N-[(4-chlorophenyl)methyl]-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-5-oxo-14-oxa-6,8,11,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,11-pentaene-4-carboxamide
CID 89863168
N-[(4-chlorophenyl)methyl]-2-ethyl-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-3-methyl-7-oxoimidazo[4,5-c][1,8]naphthyridine-8-carboxamide
CID 89863170
N-[(4-chlorophenyl)methyl]-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-methoxy-1-methyl-7-oxoimidazo[4,5-c][1,8]naphthyridine-8-carboxamide
CID 89863177
N-[(4-chlorophenyl)methyl]-1-ethyl-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-methyl-7-oxoimidazo[4,5-c][1,8]naphthyridine-8-carboxamide
CID 89863182
N-[(4-chlorophenyl)methyl]-2-ethoxy-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-1-methyl-7-oxoimidazo[4,5-c][1,8]naphthyridine-8-carboxamide
CID 89863183
N-[(4-chlorophenyl)methyl]-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-1,2-dimethyl-7-oxoimidazo[4,5-c][1,8]naphthyridine-8-carboxamide
CID 89863186

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-[(4-chlorophenyl)methylcarbamoyl]-2-[[1-[2-[8-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetyl]-3,3-dimethylazetidin-2-yl]methyl]-7-oxo-3H-imidazo[4,5-f][1,8]naphthyridin-6-yl]acetate?
The IUPAC name of ethyl 2-[8-[(4-chlorophenyl)methylcarbamoyl]-2-[[1-[2-[8-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetyl]-3,3-dimethylazetidin-2-yl]methyl]-7-oxo-3H-imidazo[4,5-f][1,8]naphthyridin-6-yl]acetate (CID 123586237) is ethyl 2-[8-[(4-chlorophenyl)methylcarbamoyl]-2-[[1-[2-[8-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetyl]-3,3-dimethylazetidin-2-yl]methyl]-7-oxo-3H-imidazo[4,5-f][1,8]naphthyridin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[8-[(4-chlorophenyl)methylcarbamoyl]-2-[[1-[2-[8-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetyl]-3,3-dimethylazetidin-2-yl]methyl]-7-oxo-3H-imidazo[4,5-f][1,8]naphthyridin-6-yl]acetate?
The canonical SMILES for ethyl 2-[8-[(4-chlorophenyl)methylcarbamoyl]-2-[[1-[2-[8-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetyl]-3,3-dimethylazetidin-2-yl]methyl]-7-oxo-3H-imidazo[4,5-f][1,8]naphthyridin-6-yl]acetate is CCOC(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2c3nc(CC4N(C(=O)Cn5c(=O)c(C(=O)NCc6ccc(Cl)cc6)cc6c7nc(C)n(C)c7cnc65)CC4(C)C)[nH]c3cnc21.
What is the InChIKey of ethyl 2-[8-[(4-chlorophenyl)methylcarbamoyl]-2-[[1-[2-[8-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetyl]-3,3-dimethylazetidin-2-yl]methyl]-7-oxo-3H-imidazo[4,5-f][1,8]naphthyridin-6-yl]acetate?
The InChIKey is VMUXRFDAXLKSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45Cl2N11O7/c1-6-68-39(63)23-60-42-30(15-32(47(60)67)44(64)53-18-26-7-11-28(49)12-8-26)40-34(20-51-42)56-37(57-40)17-36-48(3,4)24-61(36)38(62)22-59-43-31(41-35(21-52-43)58(5)25(2)55-41)16-33(46(59)66)45(65)54-19-27-9-13-29(50)14-10-27/h7-16,20-21,36H,6,17-19,22-24H2,1-5H3,(H,53,64)(H,54,65)(H,56,57).
What are the key properties of ethyl 2-[8-[(4-chlorophenyl)methylcarbamoyl]-2-[[1-[2-[8-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetyl]-3,3-dimethylazetidin-2-yl]methyl]-7-oxo-3H-imidazo[4,5-f][1,8]naphthyridin-6-yl]acetate?
ethyl 2-[8-[(4-chlorophenyl)methylcarbamoyl]-2-[[1-[2-[8-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetyl]-3,3-dimethylazetidin-2-yl]methyl]-7-oxo-3H-imidazo[4,5-f][1,8]naphthyridin-6-yl]acetate has a molecular weight of 958.86 g/mol, XLogP of 5.39, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-[(4-chlorophenyl)methylcarbamoyl]-2-[[1-[2-[8-[(4-chlorophenyl)methylcarbamoyl]-2,3-dimethyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetyl]-3,3-dimethylazetidin-2-yl]methyl]-7-oxo-3H-imidazo[4,5-f][1,8]naphthyridin-6-yl]acetate is sourced from PubChem (CID 123586237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).