2-methoxyethyl 1-[3-[[3-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate

C33H41N5O7 — CID 54181835

IUPAC2-methoxyethyl 1-[3-[[3-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
SMILESCOCCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)N=C(C)C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C33H41N5O7/c1-22-27(30(34)39)29(24-10-12-26(13-11-24)38(42)43)28(23(2)36-22)31(40)35-16-7-17-37-18-14-33(15-19-37,25-8-5-4-6-9-25)32(41)45-21-20-44-3/h4-6,8-13,27,29H,7,14-21H2,1-3H3,(H2,34,39)(H,35,40)
InChIKeyPCIZVLJNIBVUFB-UHFFFAOYSA-N
MW619.72 g/mol
LogP3.26
Rot. Bonds13

About 2-methoxyethyl 1-[3-[[3-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate

2-methoxyethyl 1-[3-[[3-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 54181835) has the molecular formula C33H41N5O7 and a molecular weight of 619.72 g/mol. Its IUPAC name is 2-methoxyethyl 1-[3-[[3-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 1-[3-[[3-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
PubChem CID54181835
Molecular FormulaC33H41N5O7
Molecular Weight619.72 g/mol
Exact Mass619.30
IUPAC Name2-methoxyethyl 1-[3-[[3-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
SMILESCOCCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)N=C(C)C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C33H41N5O7/c1-22-27(30(34)39)29(24-10-12-26(13-11-24)38(42)43)28(23(2)36-22)31(40)35-16-7-17-37-18-14-33(15-19-37,25-8-5-4-6-9-25)32(41)45-21-20-44-3/h4-6,8-13,27,29H,7,14-21H2,1-3H3,(H2,34,39)(H,35,40)
InChIKeyPCIZVLJNIBVUFB-UHFFFAOYSA-N
XLogP3.26
TPSA166.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.72
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

5-N-[4-(4,4-diphenylpiperidin-1-yl)butyl]-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide
CID 91933253
ethyl 1-[3-[[2,6-diethyl-3-(ethylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
CID 90768764
ethyl 1-[3-[[2,6-diethyl-3-(methylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
CID 90775301
5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2-ethyl-6-(methoxymethyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide
CID 91931164
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 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride
CID 56972175
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
5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57296298
methyl (4S)-5-[3-(4-benzhydrylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 102062412

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 1-[3-[[3-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?
The IUPAC name of 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) is 2-methoxyethyl 1-[3-[[3-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for 2-methoxyethyl 1-[3-[[3-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for 2-methoxyethyl 1-[3-[[3-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate is COCCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)N=C(C)C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-methoxyethyl 1-[3-[[3-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?
The InChIKey is PCIZVLJNIBVUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O7/c1-22-27(30(34)39)29(24-10-12-26(13-11-24)38(42)43)28(23(2)36-22)31(40)35-16-7-17-37-18-14-33(15-19-37,25-8-5-4-6-9-25)32(41)45-21-20-44-3/h4-6,8-13,27,29H,7,14-21H2,1-3H3,(H2,34,39)(H,35,40).
What are the key properties of 2-methoxyethyl 1-[3-[[3-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?
2-methoxyethyl 1-[3-[[3-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 619.72 g/mol, XLogP of 3.26, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 1-[3-[[3-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 54181835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).