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

C32H39N5O6 — CID 10698630

IUPACethyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C32H39N5O6/c1-4-43-31(40)32(24-9-6-5-7-10-24)15-19-36(20-16-32)18-8-17-34-30(39)27-22(3)35-21(2)26(29(33)38)28(27)23-11-13-25(14-12-23)37(41)42/h5-7,9-14,28,35H,4,8,15-20H2,1-3H3,(H2,33,38)(H,34,39)
InChIKeyVRDGFJSTQSDKOA-UHFFFAOYSA-N
MW589.69 g/mol
LogP3.42
Rot. Bonds11

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

ethyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 10698630) has the molecular formula C32H39N5O6 and a molecular weight of 589.69 g/mol. Its IUPAC name is ethyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
PubChem CID10698630
Molecular FormulaC32H39N5O6
Molecular Weight589.69 g/mol
Exact Mass589.29
IUPAC Nameethyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C32H39N5O6/c1-4-43-31(40)32(24-9-6-5-7-10-24)15-19-36(20-16-32)18-8-17-34-30(39)27-22(3)35-21(2)26(29(33)38)28(27)23-11-13-25(14-12-23)37(41)42/h5-7,9-14,28,35H,4,8,15-20H2,1-3H3,(H2,33,38)(H,34,39)
InChIKeyVRDGFJSTQSDKOA-UHFFFAOYSA-N
XLogP3.42
TPSA156.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.69
LogP ≤ 53.42
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate (CID 10698630) is ethyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate is CCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of ethyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?
The InChIKey is VRDGFJSTQSDKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O6/c1-4-43-31(40)32(24-9-6-5-7-10-24)15-19-36(20-16-32)18-8-17-34-30(39)27-22(3)35-21(2)26(29(33)38)28(27)23-11-13-25(14-12-23)37(41)42/h5-7,9-14,28,35H,4,8,15-20H2,1-3H3,(H2,33,38)(H,34,39).
What are the key properties of ethyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate?
ethyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 589.69 g/mol, XLogP of 3.42, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[5-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 10698630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).