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

C30H35N5O9 — CID 87957638

IUPACmethyl 3-[hydroxy-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N(C(=O)N(O)CCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H35N5O9/c1-20-24(26(36)43-2)25(21-10-12-23(13-11-21)35(41)42)34(28(38)31-20)29(39)33(40)17-7-16-32-18-14-30(15-19-32,27(37)44-3)22-8-5-4-6-9-22/h4-6,8-13,25,40H,7,14-19H2,1-3H3,(H,31,38)
InChIKeyPFYOWTGNLAPNQT-UHFFFAOYSA-N
MW609.64 g/mol
LogP3.52
Rot. Bonds9

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

methyl 3-[hydroxy-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 87957638) has the molecular formula C30H35N5O9 and a molecular weight of 609.64 g/mol. Its IUPAC name is methyl 3-[hydroxy-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[hydroxy-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID87957638
Molecular FormulaC30H35N5O9
Molecular Weight609.64 g/mol
Exact Mass609.24
IUPAC Namemethyl 3-[hydroxy-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N(C(=O)N(O)CCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H35N5O9/c1-20-24(26(36)43-2)25(21-10-12-23(13-11-21)35(41)42)34(28(38)31-20)29(39)33(40)17-7-16-32-18-14-30(15-19-32,27(37)44-3)22-8-5-4-6-9-22/h4-6,8-13,25,40H,7,14-19H2,1-3H3,(H,31,38)
InChIKeyPFYOWTGNLAPNQT-UHFFFAOYSA-N
XLogP3.52
TPSA171.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.64
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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

methyl 3-[3-[4-(4-methoxyphenyl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 12988925
methyl 4-(3-fluorophenyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 10531022
methyl 6-methyl-4-(4-nitrophenyl)-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 15435251
methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride
CID 56972175
methyl 4-(4-chlorophenyl)-2-methoxy-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4H-pyrimidine-5-carboxylate
CID 11801686
methyl 1-[3-[formyl-[4-(4-nitrophenyl)-2-pyridinyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
CID 90998953
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
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
5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 6918097
5-N-[3-[4-(dimethylcarbamoyl)-4-phenylpiperidin-1-yl]propyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
CID 10698608
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
methyl 3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-4-(4-nitrophenyl)-2-oxo-1H-imidazole-5-carboxylate
CID 15462007

Frequently Asked Questions

What is the IUPAC name of methyl 3-[hydroxy-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of 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) is methyl 3-[hydroxy-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-[hydroxy-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-[hydroxy-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N(C(=O)N(O)CCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-[hydroxy-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is PFYOWTGNLAPNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O9/c1-20-24(26(36)43-2)25(21-10-12-23(13-11-21)35(41)42)34(28(38)31-20)29(39)33(40)17-7-16-32-18-14-30(15-19-32,27(37)44-3)22-8-5-4-6-9-22/h4-6,8-13,25,40H,7,14-19H2,1-3H3,(H,31,38).
What are the key properties of methyl 3-[hydroxy-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl 3-[hydroxy-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 609.64 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[hydroxy-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 87957638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).