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

C33H42N6O7 — CID 10416624

IUPACmethyl 1-[3-[[2-(2-aminoethoxymethyl)-5-carbamoyl-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(COCCN)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C33H42N6O7/c1-22-27(30(35)40)28(23-9-11-25(12-10-23)39(43)44)29(26(37-22)21-46-20-15-34)31(41)36-16-6-17-38-18-13-33(14-19-38,32(42)45-2)24-7-4-3-5-8-24/h3-5,7-12,28,37H,6,13-21,34H2,1-2H3,(H2,35,40)(H,36,41)
InChIKeyULNCHYOWDJEHCE-UHFFFAOYSA-N
MW634.73 g/mol
LogP1.98
Rot. Bonds14

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

methyl 1-[3-[[2-(2-aminoethoxymethyl)-5-carbamoyl-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 10416624) has the molecular formula C33H42N6O7 and a molecular weight of 634.73 g/mol. Its IUPAC name is methyl 1-[3-[[2-(2-aminoethoxymethyl)-5-carbamoyl-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[[2-(2-aminoethoxymethyl)-5-carbamoyl-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
PubChem CID10416624
Molecular FormulaC33H42N6O7
Molecular Weight634.73 g/mol
Exact Mass634.31
IUPAC Namemethyl 1-[3-[[2-(2-aminoethoxymethyl)-5-carbamoyl-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(COCCN)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C33H42N6O7/c1-22-27(30(35)40)28(23-9-11-25(12-10-23)39(43)44)29(26(37-22)21-46-20-15-34)31(41)36-16-6-17-38-18-13-33(14-19-38,32(42)45-2)24-7-4-3-5-8-24/h3-5,7-12,28,37H,6,13-21,34H2,1-2H3,(H2,35,40)(H,36,41)
InChIKeyULNCHYOWDJEHCE-UHFFFAOYSA-N
XLogP1.98
TPSA192.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.73
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

Analyze methyl 1-[3-[[2-(2-aminoethoxymethyl)-5-carbamoyl-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate with MolForge

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Related Compounds

3-Pyridinecarboxylic acid, 5-[[[3-(4,4-diphenyl-1-piperidinyl)propyl]amino]carbonyl]-1,4-dihydro-2,6-dimethyl-4-(4-nitrophenyl)-, methyl ester
CID 9809007
methyl (4R)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 5311437
2-(2-aminoethoxymethyl)-3-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-6-ethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
CID 10032383
(4S)-2-(2-aminoethoxymethyl)-3-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-6-ethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
CID 44390708
Methyl 2,6-dimethyl-4-(4-nitrophenyl)-5-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyridine-3-carboxylate
CID 9828476
Methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-6-ethyl-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 9895338
1-(3-{[5-Carbamoyl-4-ethyl-6-(4-nitro-phenyl)-2-oxo-3,6-dihydro-2H-pyrimidine-1-carbonyl]-amino}-propyl)-4-phenyl-piperidine-4-carboxylic acid methyl ester
CID 9916549
2,6-Dimethyl-4-(4-nitrophenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid [3-(4,4-diphenylpiperidine-1-yl)-propyl] ester methyl ester
CID 9960497
3-[3-(4-Methoxycarbonyl-4-phenyl-piperidin-1-yl)-propylcarbamoyl]-6-methyl-4-(4-nitro-phenyl)-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 10393665
Methyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
CID 10793261
Methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 101333429
5-[[[3-(4,4-Diphenyl-1-piperidinyl)propyl]amino]carbonyl]-1,4-dihydro-2,6-dimethyl-4-(4-nitrophenyl)-3-pyridinecarboxylic acid methyl ester hydrochloride
CID 56972175

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[[2-(2-aminoethoxymethyl)-5-carbamoyl-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-[[2-(2-aminoethoxymethyl)-5-carbamoyl-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate (CID 10416624) is methyl 1-[3-[[2-(2-aminoethoxymethyl)-5-carbamoyl-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-[[2-(2-aminoethoxymethyl)-5-carbamoyl-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-[[2-(2-aminoethoxymethyl)-5-carbamoyl-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate is COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(COCCN)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of methyl 1-[3-[[2-(2-aminoethoxymethyl)-5-carbamoyl-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?
The InChIKey is ULNCHYOWDJEHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O7/c1-22-27(30(35)40)28(23-9-11-25(12-10-23)39(43)44)29(26(37-22)21-46-20-15-34)31(41)36-16-6-17-38-18-13-33(14-19-38,32(42)45-2)24-7-4-3-5-8-24/h3-5,7-12,28,37H,6,13-21,34H2,1-2H3,(H2,35,40)(H,36,41).
What are the key properties of methyl 1-[3-[[2-(2-aminoethoxymethyl)-5-carbamoyl-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?
methyl 1-[3-[[2-(2-aminoethoxymethyl)-5-carbamoyl-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 634.73 g/mol, XLogP of 1.98, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[[2-(2-aminoethoxymethyl)-5-carbamoyl-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 10416624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).