methyl 6-ethyl-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C31H37N5O8 — CID 10603739

IUPACmethyl 6-ethyl-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2ccc([N+](=O)[O-])cc2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIInChI=1S/C31H37N5O8/c1-4-24-25(27(37)43-2)26(21-11-13-23(14-12-21)36(41)42)35(30(40)33-24)29(39)32-17-8-18-34-19-15-31(16-20-34,28(38)44-3)22-9-6-5-7-10-22/h5-7,9-14,26H,4,8,15-20H2,1-3H3,(H,32,39)(H,33,40)
InChIKeyUJAZDXIAIGDQSX-UHFFFAOYSA-N
MW607.66 g/mol
LogP3.80
Rot. Bonds10

About methyl 6-ethyl-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl 6-ethyl-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10603739) has the molecular formula C31H37N5O8 and a molecular weight of 607.66 g/mol. Its IUPAC name is methyl 6-ethyl-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-ethyl-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID10603739
Molecular FormulaC31H37N5O8
Molecular Weight607.66 g/mol
Exact Mass607.26
IUPAC Namemethyl 6-ethyl-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2ccc([N+](=O)[O-])cc2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIInChI=1S/C31H37N5O8/c1-4-24-25(27(37)43-2)26(21-11-13-23(14-12-21)36(41)42)35(30(40)33-24)29(39)32-17-8-18-34-19-15-31(16-20-34,28(38)44-3)22-9-6-5-7-10-22/h5-7,9-14,26H,4,8,15-20H2,1-3H3,(H,32,39)(H,33,40)
InChIKeyUJAZDXIAIGDQSX-UHFFFAOYSA-N
XLogP3.80
TPSA160.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.66
LogP ≤ 53.80
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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Frequently Asked Questions

What is the IUPAC name of methyl 6-ethyl-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-ethyl-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 10603739) is methyl 6-ethyl-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-ethyl-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-ethyl-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is CCC1=C(C(=O)OC)C(c2ccc([N+](=O)[O-])cc2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1.
What is the InChIKey of methyl 6-ethyl-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is UJAZDXIAIGDQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O8/c1-4-24-25(27(37)43-2)26(21-11-13-23(14-12-21)36(41)42)35(30(40)33-24)29(39)32-17-8-18-34-19-15-31(16-20-34,28(38)44-3)22-9-6-5-7-10-22/h5-7,9-14,26H,4,8,15-20H2,1-3H3,(H,32,39)(H,33,40).
What are the key properties of methyl 6-ethyl-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl 6-ethyl-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 607.66 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-ethyl-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10603739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).