methyl 1-[3-[[2,6-diethyl-3-[formyl(methyl)amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-formylamino]propyl]-4-phenylpiperidine-4-carboxylate

C34H43N5O6 — CID 91309693

IUPACmethyl 1-[3-[[2,6-diethyl-3-[formyl(methyl)amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-formylamino]propyl]-4-phenylpiperidine-4-carboxylate
SMILESCCC1=NC(CC)=C(N(C=O)CCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C1N(C)C=O
InChIInChI=1S/C34H43N5O6/c1-5-28-31(36(3)23-40)30(25-13-15-27(16-14-25)39(43)44)32(29(6-2)35-28)38(24-41)20-10-19-37-21-17-34(18-22-37,33(42)45-4)26-11-8-7-9-12-26/h7-9,11-16,23-24,30-31H,5-6,10,17-22H2,1-4H3
InChIKeyJKPUHUWUFXFWOB-UHFFFAOYSA-N
MW617.75 g/mol
LogP4.68
Rot. Bonds14

About methyl 1-[3-[[2,6-diethyl-3-[formyl(methyl)amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-formylamino]propyl]-4-phenylpiperidine-4-carboxylate

methyl 1-[3-[[2,6-diethyl-3-[formyl(methyl)amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-formylamino]propyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 91309693) has the molecular formula C34H43N5O6 and a molecular weight of 617.75 g/mol. Its IUPAC name is methyl 1-[3-[[2,6-diethyl-3-[formyl(methyl)amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-formylamino]propyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[[2,6-diethyl-3-[formyl(methyl)amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-formylamino]propyl]-4-phenylpiperidine-4-carboxylate
PubChem CID91309693
Molecular FormulaC34H43N5O6
Molecular Weight617.75 g/mol
Exact Mass617.32
IUPAC Namemethyl 1-[3-[[2,6-diethyl-3-[formyl(methyl)amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-formylamino]propyl]-4-phenylpiperidine-4-carboxylate
SMILESCCC1=NC(CC)=C(N(C=O)CCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C1N(C)C=O
InChIInChI=1S/C34H43N5O6/c1-5-28-31(36(3)23-40)30(25-13-15-27(16-14-25)39(43)44)32(29(6-2)35-28)38(24-41)20-10-19-37-21-17-34(18-22-37,33(42)45-4)26-11-8-7-9-12-26/h7-9,11-16,23-24,30-31H,5-6,10,17-22H2,1-4H3
InChIKeyJKPUHUWUFXFWOB-UHFFFAOYSA-N
XLogP4.68
TPSA125.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.75
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

N-[2,6-diethyl-5-[formyl-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]formamide
CID 57292953
N-[5-[3-(4,4-diphenylpiperidin-1-yl)propyl-formylamino]-2,6-diethyl-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]-N-ethylformamide
CID 90747966
methyl 1-[3-[formyl-[4-(4-nitrophenyl)-2-pyridinyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
CID 90998953
N-[2,6-diethyl-5-[formyl-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]formamide
CID 54190841
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
N-[3-acetyl-6-(2-aminoethoxymethyl)-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]formamide
CID 54217574
methyl 5-[formyl-[4-(4-phenylpiperidin-1-yl)butyl]amino]-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
CID 91203990
methyl 6-(3,4-difluorophenyl)-4-ethyl-5-[formyl-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-3-carboxylate
CID 57156928
methyl 3-[hydroxy-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 87957638
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-cyanoethyl 4-[ethyl-[4-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butanoyl]amino]-6-(4-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 57058989

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[[2,6-diethyl-3-[formyl(methyl)amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-formylamino]propyl]-4-phenylpiperidine-4-carboxylate?
The IUPAC name of 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) is methyl 1-[3-[[2,6-diethyl-3-[formyl(methyl)amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-formylamino]propyl]-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-[[2,6-diethyl-3-[formyl(methyl)amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-formylamino]propyl]-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-[[2,6-diethyl-3-[formyl(methyl)amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-formylamino]propyl]-4-phenylpiperidine-4-carboxylate is CCC1=NC(CC)=C(N(C=O)CCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C1N(C)C=O.
What is the InChIKey of methyl 1-[3-[[2,6-diethyl-3-[formyl(methyl)amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-formylamino]propyl]-4-phenylpiperidine-4-carboxylate?
The InChIKey is JKPUHUWUFXFWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O6/c1-5-28-31(36(3)23-40)30(25-13-15-27(16-14-25)39(43)44)32(29(6-2)35-28)38(24-41)20-10-19-37-21-17-34(18-22-37,33(42)45-4)26-11-8-7-9-12-26/h7-9,11-16,23-24,30-31H,5-6,10,17-22H2,1-4H3.
What are the key properties of methyl 1-[3-[[2,6-diethyl-3-[formyl(methyl)amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-formylamino]propyl]-4-phenylpiperidine-4-carboxylate?
methyl 1-[3-[[2,6-diethyl-3-[formyl(methyl)amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-formylamino]propyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 617.75 g/mol, XLogP of 4.68, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[[2,6-diethyl-3-[formyl(methyl)amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-formylamino]propyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 91309693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).