3-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;2-methoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(E)-3-phenylprop-2-enoxy]methyl]-1,4-dihydropyridine-3-carboxylate

C55H68N4O11 — CID 89051384

IUPAC3-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;2-methoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(E)-3-phenylprop-2-enoxy]methyl]-1,4-dihydropyridine-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(C)=C(COC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1.COc1ccc(CCN2CCC[C@H](CN3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC
InChIInChI=1S/C28H38N2O5.C27H30N2O6/c1-32-24-8-7-20(14-25(24)33-2)9-12-29-11-5-6-21(18-29)19-30-13-10-22-15-26(34-3)27(35-4)16-23(22)17-28(30)31;1-19-24(18-34-14-8-11-21-9-5-4-6-10-21)26(22-12-7-13-23(17-22)29(31)32)25(20(2)28-19)27(30)35-16-15-33-3/h7-8,14-16,21H,5-6,9-13,17-19H2,1-4H3;4-13,17,26,28H,14-16,18H2,1-3H3/b;11-8+/t21-;/m0./s1
InChIKeyYXVMEZOHSFKJHD-SEGHPFATSA-N
MW961.17 g/mol
LogP8.35
Rot. Bonds20

About 3-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;2-methoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(E)-3-phenylprop-2-enoxy]methyl]-1,4-dihydropyridine-3-carboxylate

3-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;2-methoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(E)-3-phenylprop-2-enoxy]methyl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 89051384) has the molecular formula C55H68N4O11 and a molecular weight of 961.17 g/mol. Its IUPAC name is 3-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;2-methoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(E)-3-phenylprop-2-enoxy]methyl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name3-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;2-methoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(E)-3-phenylprop-2-enoxy]methyl]-1,4-dihydropyridine-3-carboxylate
PubChem CID89051384
Molecular FormulaC55H68N4O11
Molecular Weight961.17 g/mol
Exact Mass960.49
IUPAC Name3-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;2-methoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(E)-3-phenylprop-2-enoxy]methyl]-1,4-dihydropyridine-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(C)=C(COC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1.COc1ccc(CCN2CCC[C@H](CN3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC
InChIInChI=1S/C28H38N2O5.C27H30N2O6/c1-32-24-8-7-20(14-25(24)33-2)9-12-29-11-5-6-21(18-29)19-30-13-10-22-15-26(34-3)27(35-4)16-23(22)17-28(30)31;1-19-24(18-34-14-8-11-21-9-5-4-6-10-21)26(22-12-7-13-23(17-22)29(31)32)25(20(2)28-19)27(30)35-16-15-33-3/h7-8,14-16,21H,5-6,9-13,17-19H2,1-4H3;4-13,17,26,28H,14-16,18H2,1-3H3/b;11-8+/t21-;/m0./s1
InChIKeyYXVMEZOHSFKJHD-SEGHPFATSA-N
XLogP8.35
TPSA160.40 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.17
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

7,8-dimethoxy-3-[[1-[2-(4-nitrophenyl)ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 67918240
bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70431999
(4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 102121500
7,8-dimethoxy-3-[[1-(2-thiophen-3-ylethyl)piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 67918566
7,8-dimethoxy-3-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 19803616
3-phenylprop-2-enyl 5-carbonochloridoyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 154508484
3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 155366648
2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate
CID 98392056
5-O-[4-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 25053867
5-O-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 25054141
5-O-[(3R)-1-benzylpiperidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
CID 76968919
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;2-methoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(E)-3-phenylprop-2-enoxy]methyl]-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 3-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;2-methoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(E)-3-phenylprop-2-enoxy]methyl]-1,4-dihydropyridine-3-carboxylate (CID 89051384) is 3-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;2-methoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(E)-3-phenylprop-2-enoxy]methyl]-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 3-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;2-methoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(E)-3-phenylprop-2-enoxy]methyl]-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 3-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;2-methoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(E)-3-phenylprop-2-enoxy]methyl]-1,4-dihydropyridine-3-carboxylate is COCCOC(=O)C1=C(C)NC(C)=C(COC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1.COc1ccc(CCN2CCC[C@H](CN3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC.
What is the InChIKey of 3-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;2-methoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(E)-3-phenylprop-2-enoxy]methyl]-1,4-dihydropyridine-3-carboxylate?
The InChIKey is YXVMEZOHSFKJHD-SEGHPFATSA-N. The full InChI is InChI=1S/C28H38N2O5.C27H30N2O6/c1-32-24-8-7-20(14-25(24)33-2)9-12-29-11-5-6-21(18-29)19-30-13-10-22-15-26(34-3)27(35-4)16-23(22)17-28(30)31;1-19-24(18-34-14-8-11-21-9-5-4-6-10-21)26(22-12-7-13-23(17-22)29(31)32)25(20(2)28-19)27(30)35-16-15-33-3/h7-8,14-16,21H,5-6,9-13,17-19H2,1-4H3;4-13,17,26,28H,14-16,18H2,1-3H3/b;11-8+/t21-;/m0./s1.
What are the key properties of 3-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;2-methoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(E)-3-phenylprop-2-enoxy]methyl]-1,4-dihydropyridine-3-carboxylate?
3-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;2-methoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(E)-3-phenylprop-2-enoxy]methyl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 961.17 g/mol, XLogP of 8.35, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;2-methoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[(E)-3-phenylprop-2-enoxy]methyl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 89051384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).