N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide

C41H41N5O6 — CID 4063090

About N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide

N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 4063090) has the molecular formula C41H41N5O6 and a molecular weight of 699.81 g/mol. Its IUPAC name is N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
• PubChem CID: 4063090
• Molecular Formula: C41H41N5O6
• Molecular Weight: 699.81 g/mol
• Exact Mass: 699.31
• IUPAC Name: N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
• SMILES: O=C(NCc1cccc(-c2ccc(C3OC(CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC(c4ccc(CO)cc4)O3)cc2)c1)c1cccnc1
• InChI: InChI=1S/C41H41N5O6/c47-28-29-6-8-32(9-7-29)39-24-38(27-44-19-21-45(22-20-44)36-14-16-37(17-15-36)46(49)50)51-41(52-39)33-12-10-31(11-13-33)34-4-1-3-30(23-34)25-43-40(48)35-5-2-18-42-26-35/h1-18,23,26,38-39,41,47H,19-22,24-25,27-28H2,(H,43,48)
• InChIKey: NDKVBWBNHSEHSP-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 130.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.81
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide?

The IUPAC name of N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide (CID 4063090) is N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide?

The canonical SMILES for N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide is O=C(NCc1cccc(-c2ccc(C3OC(CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC(c4ccc(CO)cc4)O3)cc2)c1)c1cccnc1.

What is the InChIKey of N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide?

The InChIKey is NDKVBWBNHSEHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N5O6/c47-28-29-6-8-32(9-7-29)39-24-38(27-44-19-21-45(22-20-44)36-14-16-37(17-15-36)46(49)50)51-41(52-39)33-12-10-31(11-13-33)34-4-1-3-30(23-34)25-43-40(48)35-5-2-18-42-26-35/h1-18,23,26,38-39,41,47H,19-22,24-25,27-28H2,(H,43,48).

What are the key properties of N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide?

N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 699.81 g/mol, XLogP of 6.45, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 4063090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).