diethyl 2-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-6-(piperidin-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

C31H43ClN2O6 — CID 67904905

IUPACdiethyl 2-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-6-(piperidin-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
SMILESCCOC(=O)C1=C(C)NC(CN2CCCCC2)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C31H42N2O6.ClH/c1-7-37-29(35)26-21(3)32-24(20-33-18-12-9-13-19-33)28(30(36)38-8-2)27(26)23-15-11-10-14-22(23)16-17-25(34)39-31(4,5)6;/h10-11,14-17,27,32H,7-9,12-13,18-20H2,1-6H3;1H
InChIKeySKFBIZRHYCODMD-UHFFFAOYSA-N
MW575.15 g/mol
LogP5.29
Rot. Bonds9

About diethyl 2-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-6-(piperidin-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

diethyl 2-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-6-(piperidin-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride (PubChem CID 67904905) has the molecular formula C31H43ClN2O6 and a molecular weight of 575.15 g/mol. Its IUPAC name is diethyl 2-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-6-(piperidin-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namediethyl 2-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-6-(piperidin-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
PubChem CID67904905
Molecular FormulaC31H43ClN2O6
Molecular Weight575.15 g/mol
Exact Mass574.28
IUPAC Namediethyl 2-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-6-(piperidin-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
SMILESCCOC(=O)C1=C(C)NC(CN2CCCCC2)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C31H42N2O6.ClH/c1-7-37-29(35)26-21(3)32-24(20-33-18-12-9-13-19-33)28(30(36)38-8-2)27(26)23-15-11-10-14-22(23)16-17-25(34)39-31(4,5)6;/h10-11,14-17,27,32H,7-9,12-13,18-20H2,1-6H3;1H
InChIKeySKFBIZRHYCODMD-UHFFFAOYSA-N
XLogP5.29
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.15
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;dihydrate;dihydrochloride
CID 174856611
diethyl 2-(aminomethyl)-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrobromide
CID 67904820
benzenesulfonic acid;diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 56656343
1,2,6-trimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylic acid
CID 67896338
diethyl 3,6-dimethyl-4-[2-[(E)-3-oxo-3-prop-1-en-2-yloxyprop-1-enyl]phenyl]-1,4-dihydropyridine-2,5-dicarboxylate
CID 89379650
ethyl (4S)-4-(2-methoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456957
4-[2-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19811908
ethyl (4R)-4-(2-methoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456899
ethyl (4R)-4-(2-ethoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184175
diethyl 4-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2-methyl-6-(methylaminomethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67904909
ethyl (4S)-4-(2-chlorophenyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181449
(Z)-3-[2-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-2-methylprop-2-enoic acid
CID 67904955

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-6-(piperidin-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?
The IUPAC name of diethyl 2-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-6-(piperidin-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride (CID 67904905) is diethyl 2-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-6-(piperidin-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride.
What is the SMILES notation for diethyl 2-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-6-(piperidin-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?
The canonical SMILES for diethyl 2-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-6-(piperidin-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride is CCOC(=O)C1=C(C)NC(CN2CCCCC2)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C.Cl.
What is the InChIKey of diethyl 2-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-6-(piperidin-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?
The InChIKey is SKFBIZRHYCODMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O6.ClH/c1-7-37-29(35)26-21(3)32-24(20-33-18-12-9-13-19-33)28(30(36)38-8-2)27(26)23-15-11-10-14-22(23)16-17-25(34)39-31(4,5)6;/h10-11,14-17,27,32H,7-9,12-13,18-20H2,1-6H3;1H.
What are the key properties of diethyl 2-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-6-(piperidin-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?
diethyl 2-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-6-(piperidin-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride has a molecular weight of 575.15 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-6-(piperidin-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride is sourced from PubChem (CID 67904905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).