methyl 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate

C37H38Cl2FN5O6 — CID 163754858

IUPACmethyl 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3CNC(=O)N/C(C=C(N)C(C)(C)C)=N/c3ccc(O)c(Cl)c3)c(Cl)c2=O)c1
InChIInChI=1S/C37H38Cl2FN5O6/c1-20-7-8-22(35(48)50-6)15-28(20)45-21(2)13-30(33(39)34(45)47)51-19-23-9-10-25(40)14-24(23)18-42-36(49)44-32(17-31(41)37(3,4)5)43-26-11-12-29(46)27(38)16-26/h7-17,46H,18-19,41H2,1-6H3,(H2,42,43,44,49)
InChIKeyHPCDVMMRULHQAC-UHFFFAOYSA-N
MW738.64 g/mol
LogP7.39
Rot. Bonds9

About methyl 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate

methyl 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate (PubChem CID 163754858) has the molecular formula C37H38Cl2FN5O6 and a molecular weight of 738.64 g/mol. Its IUPAC name is methyl 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate
PubChem CID163754858
Molecular FormulaC37H38Cl2FN5O6
Molecular Weight738.64 g/mol
Exact Mass737.22
IUPAC Namemethyl 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3CNC(=O)N/C(C=C(N)C(C)(C)C)=N/c3ccc(O)c(Cl)c3)c(Cl)c2=O)c1
InChIInChI=1S/C37H38Cl2FN5O6/c1-20-7-8-22(35(48)50-6)15-28(20)45-21(2)13-30(33(39)34(45)47)51-19-23-9-10-25(40)14-24(23)18-42-36(49)44-32(17-31(41)37(3,4)5)43-26-11-12-29(46)27(38)16-26/h7-17,46H,18-19,41H2,1-6H3,(H2,42,43,44,49)
InChIKeyHPCDVMMRULHQAC-UHFFFAOYSA-N
XLogP7.39
TPSA157.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.64
LogP ≤ 57.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate with MolForge

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Related Compounds

3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide
CID 173496102
3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2-methoxyethyl)-4-methylbenzamide
CID 173496099
methyl N-[[2-[[3-bromo-1-(5-carbamoyl-2-methylphenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]carbamate
CID 21035363
methyl 3-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-chlorobenzoate
CID 22050601
[2-[[3-bromo-1-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-2-methylphenyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methylcarbamic acid
CID 151118344
3-[4-[[4-fluoro-2-[(methoxycarbonylamino)methyl]phenyl]methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid
CID 22050631
3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-1-(2-methylphenyl)pyridin-2-one
CID 141203440
[2-[[3-chloro-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methylurea
CID 69069827
3-[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-(hydroxymethyl)-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide
CID 142776165
methyl 4-amino-3-[(5-fluoro-2-methylphenyl)methoxy]benzoate
CID 105372375
2-methoxyethyl 3-[4-[[2-[[[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate
CID 69077119
N-[[3-[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-fluorophenyl]methyl]-2-methoxyacetamide
CID 22050076

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate?
The IUPAC name of methyl 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate (CID 163754858) is methyl 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate is COC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3CNC(=O)N/C(C=C(N)C(C)(C)C)=N/c3ccc(O)c(Cl)c3)c(Cl)c2=O)c1.
What is the InChIKey of methyl 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate?
The InChIKey is HPCDVMMRULHQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38Cl2FN5O6/c1-20-7-8-22(35(48)50-6)15-28(20)45-21(2)13-30(33(39)34(45)47)51-19-23-9-10-25(40)14-24(23)18-42-36(49)44-32(17-31(41)37(3,4)5)43-26-11-12-29(46)27(38)16-26/h7-17,46H,18-19,41H2,1-6H3,(H2,42,43,44,49).
What are the key properties of methyl 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate?
methyl 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate has a molecular weight of 738.64 g/mol, XLogP of 7.39, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate is sourced from PubChem (CID 163754858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).