3-O-(1-benzylpiperidin-4-yl) 5-O-propan-2-yl 6-methyl-4-(2-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate

C28H32N4O7 — CID 15005737

IUPAC3-O-(1-benzylpiperidin-4-yl) 5-O-propan-2-yl 6-methyl-4-(2-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccccc2[N+](=O)[O-])N(C(=O)OC2CCN(Cc3ccccc3)CC2)C(=O)N1
InChIInChI=1S/C28H32N4O7/c1-18(2)38-26(33)24-19(3)29-27(34)31(25(24)22-11-7-8-12-23(22)32(36)37)28(35)39-21-13-15-30(16-14-21)17-20-9-5-4-6-10-20/h4-12,18,21,25H,13-17H2,1-3H3,(H,29,34)
InChIKeyDYPZUUPZRIXBQY-UHFFFAOYSA-N
MW536.59 g/mol
LogP4.69
Rot. Bonds7

About 3-O-(1-benzylpiperidin-4-yl) 5-O-propan-2-yl 6-methyl-4-(2-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate

3-O-(1-benzylpiperidin-4-yl) 5-O-propan-2-yl 6-methyl-4-(2-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate (PubChem CID 15005737) has the molecular formula C28H32N4O7 and a molecular weight of 536.59 g/mol. Its IUPAC name is 3-O-(1-benzylpiperidin-4-yl) 5-O-propan-2-yl 6-methyl-4-(2-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-(1-benzylpiperidin-4-yl) 5-O-propan-2-yl 6-methyl-4-(2-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
PubChem CID15005737
Molecular FormulaC28H32N4O7
Molecular Weight536.59 g/mol
Exact Mass536.23
IUPAC Name3-O-(1-benzylpiperidin-4-yl) 5-O-propan-2-yl 6-methyl-4-(2-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccccc2[N+](=O)[O-])N(C(=O)OC2CCN(Cc3ccccc3)CC2)C(=O)N1
InChIInChI=1S/C28H32N4O7/c1-18(2)38-26(33)24-19(3)29-27(34)31(25(24)22-11-7-8-12-23(22)32(36)37)28(35)39-21-13-15-30(16-14-21)17-20-9-5-4-6-10-20/h4-12,18,21,25H,13-17H2,1-3H3,(H,29,34)
InChIKeyDYPZUUPZRIXBQY-UHFFFAOYSA-N
XLogP4.69
TPSA131.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-O-(1-benzylpiperidin-4-yl) 5-O-propan-2-yl 6-methyl-4-(2-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-O-(1-benzylpiperidin-4-yl) 5-O-propan-2-yl 6-methyl-4-(2-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate?
The IUPAC name of 3-O-(1-benzylpiperidin-4-yl) 5-O-propan-2-yl 6-methyl-4-(2-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate (CID 15005737) is 3-O-(1-benzylpiperidin-4-yl) 5-O-propan-2-yl 6-methyl-4-(2-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-(1-benzylpiperidin-4-yl) 5-O-propan-2-yl 6-methyl-4-(2-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate?
The canonical SMILES for 3-O-(1-benzylpiperidin-4-yl) 5-O-propan-2-yl 6-methyl-4-(2-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate is CC1=C(C(=O)OC(C)C)C(c2ccccc2[N+](=O)[O-])N(C(=O)OC2CCN(Cc3ccccc3)CC2)C(=O)N1.
What is the InChIKey of 3-O-(1-benzylpiperidin-4-yl) 5-O-propan-2-yl 6-methyl-4-(2-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate?
The InChIKey is DYPZUUPZRIXBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O7/c1-18(2)38-26(33)24-19(3)29-27(34)31(25(24)22-11-7-8-12-23(22)32(36)37)28(35)39-21-13-15-30(16-14-21)17-20-9-5-4-6-10-20/h4-12,18,21,25H,13-17H2,1-3H3,(H,29,34).
What are the key properties of 3-O-(1-benzylpiperidin-4-yl) 5-O-propan-2-yl 6-methyl-4-(2-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate?
3-O-(1-benzylpiperidin-4-yl) 5-O-propan-2-yl 6-methyl-4-(2-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate has a molecular weight of 536.59 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(1-benzylpiperidin-4-yl) 5-O-propan-2-yl 6-methyl-4-(2-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate is sourced from PubChem (CID 15005737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).