methyl 4-(2-chlorophenyl)-5-[[3-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]phenyl]methylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C33H36ClN3O5 — CID 70472180

IUPACmethyl 4-(2-chlorophenyl)-5-[[3-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]phenyl]methylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)NCc2cccc(CNCC(O)COc3ccccc3)c2)C1c1ccccc1Cl
InChIInChI=1S/C33H36ClN3O5/c1-21-29(31(27-14-7-8-15-28(27)34)30(22(2)37-21)33(40)41-3)32(39)36-18-24-11-9-10-23(16-24)17-35-19-25(38)20-42-26-12-5-4-6-13-26/h4-16,25,31,35,37-38H,17-20H2,1-3H3,(H,36,39)
InChIKeyRHPCUOHVAKACLK-UHFFFAOYSA-N
MW590.12 g/mol
LogP4.59
Rot. Bonds12

About methyl 4-(2-chlorophenyl)-5-[[3-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]phenyl]methylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

methyl 4-(2-chlorophenyl)-5-[[3-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]phenyl]methylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 70472180) has the molecular formula C33H36ClN3O5 and a molecular weight of 590.12 g/mol. Its IUPAC name is methyl 4-(2-chlorophenyl)-5-[[3-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]phenyl]methylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chlorophenyl)-5-[[3-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]phenyl]methylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID70472180
Molecular FormulaC33H36ClN3O5
Molecular Weight590.12 g/mol
Exact Mass589.23
IUPAC Namemethyl 4-(2-chlorophenyl)-5-[[3-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]phenyl]methylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)NCc2cccc(CNCC(O)COc3ccccc3)c2)C1c1ccccc1Cl
InChIInChI=1S/C33H36ClN3O5/c1-21-29(31(27-14-7-8-15-28(27)34)30(22(2)37-21)33(40)41-3)32(39)36-18-24-11-9-10-23(16-24)17-35-19-25(38)20-42-26-12-5-4-6-13-26/h4-16,25,31,35,37-38H,17-20H2,1-3H3,(H,36,39)
InChIKeyRHPCUOHVAKACLK-UHFFFAOYSA-N
XLogP4.59
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.12
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl 4-(2-chlorophenyl)-5-[[3-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]phenyl]methylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

dimethyl 4-[3-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14050488
5-O-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylcarbamoyloxy]butyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 139646713
5-O-(2-methoxy-2-phenylethyl) 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923802
1-(benzylamino)-3-phenoxypropan-2-ol;ethane;methyl 2-methoxyacetate
CID 91403066
5-O-(1-cyanoethyl) 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923856
4-[5-fluoro-2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70419844
dimethyl 4-(2,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 982608
1-[(4-methylphenyl)methylamino]-3-phenoxypropan-2-ol
CID 54856606
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3333
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 169440420
4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-propan-2-ylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70420222
2-(2-chlorophenyl)-N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]acetamide
CID 13030863

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chlorophenyl)-5-[[3-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]phenyl]methylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 4-(2-chlorophenyl)-5-[[3-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]phenyl]methylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 70472180) is methyl 4-(2-chlorophenyl)-5-[[3-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]phenyl]methylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-chlorophenyl)-5-[[3-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]phenyl]methylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 4-(2-chlorophenyl)-5-[[3-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]phenyl]methylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)NCc2cccc(CNCC(O)COc3ccccc3)c2)C1c1ccccc1Cl.
What is the InChIKey of methyl 4-(2-chlorophenyl)-5-[[3-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]phenyl]methylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is RHPCUOHVAKACLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN3O5/c1-21-29(31(27-14-7-8-15-28(27)34)30(22(2)37-21)33(40)41-3)32(39)36-18-24-11-9-10-23(16-24)17-35-19-25(38)20-42-26-12-5-4-6-13-26/h4-16,25,31,35,37-38H,17-20H2,1-3H3,(H,36,39).
What are the key properties of methyl 4-(2-chlorophenyl)-5-[[3-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]phenyl]methylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
methyl 4-(2-chlorophenyl)-5-[[3-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]phenyl]methylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 590.12 g/mol, XLogP of 4.59, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chlorophenyl)-5-[[3-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]phenyl]methylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 70472180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).