5-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-3-phenoxypropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C34H35N3O7 — CID 139624573

IUPAC5-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-3-phenoxypropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(COc2ccccc2)CN2CCCc3ccccc32)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C34H35N3O7/c1-22-30(33(38)42-3)32(25-12-9-14-26(19-25)37(40)41)31(23(2)35-22)34(39)44-28(21-43-27-15-5-4-6-16-27)20-36-18-10-13-24-11-7-8-17-29(24)36/h4-9,11-12,14-17,19,28,32,35H,10,13,18,20-21H2,1-3H3
InChIKeyASILXEZIOIIXLX-UHFFFAOYSA-N
MW597.67 g/mol
LogP5.45
Rot. Bonds10

About 5-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-3-phenoxypropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-3-phenoxypropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 139624573) has the molecular formula C34H35N3O7 and a molecular weight of 597.67 g/mol. Its IUPAC name is 5-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-3-phenoxypropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-3-phenoxypropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID139624573
Molecular FormulaC34H35N3O7
Molecular Weight597.67 g/mol
Exact Mass597.25
IUPAC Name5-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-3-phenoxypropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(COc2ccccc2)CN2CCCc3ccccc32)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C34H35N3O7/c1-22-30(33(38)42-3)32(25-12-9-14-26(19-25)37(40)41)31(23(2)35-22)34(39)44-28(21-43-27-15-5-4-6-16-27)20-36-18-10-13-24-11-7-8-17-29(24)36/h4-9,11-12,14-17,19,28,32,35H,10,13,18,20-21H2,1-3H3
InChIKeyASILXEZIOIIXLX-UHFFFAOYSA-N
XLogP5.45
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.67
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-3-phenoxypropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-3-phenoxypropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 139624573) is 5-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-3-phenoxypropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-3-phenoxypropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-3-phenoxypropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC(COc2ccccc2)CN2CCCc3ccccc32)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-3-phenoxypropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ASILXEZIOIIXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O7/c1-22-30(33(38)42-3)32(25-12-9-14-26(19-25)37(40)41)31(23(2)35-22)34(39)44-28(21-43-27-15-5-4-6-16-27)20-36-18-10-13-24-11-7-8-17-29(24)36/h4-9,11-12,14-17,19,28,32,35H,10,13,18,20-21H2,1-3H3.
What are the key properties of 5-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-3-phenoxypropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-3-phenoxypropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 597.67 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-3-phenoxypropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 139624573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).