3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C26H29N3O7 — CID 5006640

About 3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 5006640) has the molecular formula C26H29N3O7 and a molecular weight of 495.53 g/mol. Its IUPAC name is 3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
• PubChem CID: 5006640
• Molecular Formula: C26H29N3O7
• Molecular Weight: 495.53 g/mol
• Exact Mass: 495.20
• IUPAC Name: 3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
• SMILES: COc1cc(C=CC(=O)N2CCC(N3C(=O)OC(c4ccccc4)C3C)CC2)c([N+](=O)[O-])cc1OC
• InChI: InChI=1S/C26H29N3O7/c1-17-25(18-7-5-4-6-8-18)36-26(31)28(17)20-11-13-27(14-12-20)24(30)10-9-19-15-22(34-2)23(35-3)16-21(19)29(32)33/h4-10,15-17,20,25H,11-14H2,1-3H3
• InChIKey: ZSCNRDVMFCMHNF-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 111.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.53
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?

The IUPAC name of 3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 5006640) is 3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is COc1cc(C=CC(=O)N2CCC(N3C(=O)OC(c4ccccc4)C3C)CC2)c([N+](=O)[O-])cc1OC.

What is the InChIKey of 3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?

The InChIKey is ZSCNRDVMFCMHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O7/c1-17-25(18-7-5-4-6-8-18)36-26(31)28(17)20-11-13-27(14-12-20)24(30)10-9-19-15-22(34-2)23(35-3)16-21(19)29(32)33/h4-10,15-17,20,25H,11-14H2,1-3H3.

What are the key properties of 3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?

3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 495.53 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 5006640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).