ethyl 1-[3-[[2,6-diethyl-3-(methylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate

C35H45N5O6 — CID 90775301

IUPACethyl 1-[3-[[2,6-diethyl-3-(methylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(CC)N=C(CC)C(C(=O)NC)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C35H45N5O6/c1-5-27-30(32(41)36-4)29(24-14-16-26(17-15-24)40(44)45)31(28(6-2)38-27)33(42)37-20-11-21-39-22-18-35(19-23-39,34(43)46-7-3)25-12-9-8-10-13-25/h8-10,12-17,29-30H,5-7,11,18-23H2,1-4H3,(H,36,41)(H,37,42)
InChIKeyTZPSKRUGSQHESR-UHFFFAOYSA-N
MW631.77 g/mol
LogP4.67
Rot. Bonds13

About ethyl 1-[3-[[2,6-diethyl-3-(methylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate

ethyl 1-[3-[[2,6-diethyl-3-(methylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 90775301) has the molecular formula C35H45N5O6 and a molecular weight of 631.77 g/mol. Its IUPAC name is ethyl 1-[3-[[2,6-diethyl-3-(methylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[2,6-diethyl-3-(methylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
PubChem CID90775301
Molecular FormulaC35H45N5O6
Molecular Weight631.77 g/mol
Exact Mass631.34
IUPAC Nameethyl 1-[3-[[2,6-diethyl-3-(methylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(CC)N=C(CC)C(C(=O)NC)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C35H45N5O6/c1-5-27-30(32(41)36-4)29(24-14-16-26(17-15-24)40(44)45)31(28(6-2)38-27)33(42)37-20-11-21-39-22-18-35(19-23-39,34(43)46-7-3)25-12-9-8-10-13-25/h8-10,12-17,29-30H,5-7,11,18-23H2,1-4H3,(H,36,41)(H,37,42)
InChIKeyTZPSKRUGSQHESR-UHFFFAOYSA-N
XLogP4.67
TPSA143.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.77
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

ethyl 1-[3-[[2,6-diethyl-3-(ethylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
CID 90768764
5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2-ethyl-6-(methoxymethyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide
CID 91931164
2-methoxyethyl 1-[3-[[3-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
CID 54181835
5-N-[3-(4-methanimidoyl-4-phenylpiperidin-1-yl)propyl]-3-N,2,6-trimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide
CID 91610507
3-N,2,6-trimethyl-4-(4-nitrophenyl)-5-N-[3-(4-phenylpiperidin-1-yl)propyl]-3,4-dihydropyridine-3,5-dicarboxamide
CID 91930889
5-N-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6-ethyl-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide
CID 91596289
methyl 1-[3-[[2,6-diethyl-3-[formyl(methyl)amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-formylamino]propyl]-4-phenylpiperidine-4-carboxylate
CID 91309693
5-N-[4-(4,4-diphenylpiperidin-1-yl)butyl]-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide
CID 91933253
5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,6-diethyl-3-N-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane
CID 160647575
5-N-[3-[4-(dimethylcarbamoyl)-4-phenylpiperidin-1-yl]propyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
CID 10698608
5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3-N,2,6-triethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane
CID 159347263
2-ethyl-6-methyl-3-N-[3-[4-(4-methylphenyl)-4-phenylpiperidin-1-yl]propyl]-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
CID 20642224

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[2,6-diethyl-3-(methylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[[2,6-diethyl-3-(methylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate (CID 90775301) is ethyl 1-[3-[[2,6-diethyl-3-(methylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[2,6-diethyl-3-(methylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[[2,6-diethyl-3-(methylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate is CCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(CC)N=C(CC)C(C(=O)NC)C2c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of ethyl 1-[3-[[2,6-diethyl-3-(methylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?
The InChIKey is TZPSKRUGSQHESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O6/c1-5-27-30(32(41)36-4)29(24-14-16-26(17-15-24)40(44)45)31(28(6-2)38-27)33(42)37-20-11-21-39-22-18-35(19-23-39,34(43)46-7-3)25-12-9-8-10-13-25/h8-10,12-17,29-30H,5-7,11,18-23H2,1-4H3,(H,36,41)(H,37,42).
What are the key properties of ethyl 1-[3-[[2,6-diethyl-3-(methylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?
ethyl 1-[3-[[2,6-diethyl-3-(methylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 631.77 g/mol, XLogP of 4.67, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[2,6-diethyl-3-(methylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 90775301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).