[4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate

C34H38N4O8 — CID 23880101

About [4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate

[4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate (PubChem CID 23880101) has the molecular formula C34H38N4O8 and a molecular weight of 630.70 g/mol. Its IUPAC name is [4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate.

Molecular Properties

• Compound Name: [4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
• PubChem CID: 23880101
• Molecular Formula: C34H38N4O8
• Molecular Weight: 630.70 g/mol
• Exact Mass: 630.27
• IUPAC Name: [4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
• SMILES: CC1CCN(c2ccc(C(=O)OCc3ccc(COC(=O)c4ccc(N5CCC(C)CC5)c([N+](=O)[O-])c4)cc3)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C34H38N4O8/c1-23-11-15-35(16-12-23)29-9-7-27(19-31(29)37(41)42)33(39)45-21-25-3-5-26(6-4-25)22-46-34(40)28-8-10-30(32(20-28)38(43)44)36-17-13-24(2)14-18-36/h3-10,19-20,23-24H,11-18,21-22H2,1-2H3
• InChIKey: KSUMSMMBMFVISY-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 145.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.70
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 [4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?

The IUPAC name of [4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate (CID 23880101) is [4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate.

What is the SMILES notation for [4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?

The canonical SMILES for [4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate is CC1CCN(c2ccc(C(=O)OCc3ccc(COC(=O)c4ccc(N5CCC(C)CC5)c([N+](=O)[O-])c4)cc3)cc2[N+](=O)[O-])CC1.

What is the InChIKey of [4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?

The InChIKey is KSUMSMMBMFVISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O8/c1-23-11-15-35(16-12-23)29-9-7-27(19-31(29)37(41)42)33(39)45-21-25-3-5-26(6-4-25)22-46-34(40)28-8-10-30(32(20-28)38(43)44)36-17-13-24(2)14-18-36/h3-10,19-20,23-24H,11-18,21-22H2,1-2H3.

What are the key properties of [4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate?

[4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate has a molecular weight of 630.70 g/mol, XLogP of 6.69, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 23880101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).