(4-benzylpiperidin-1-yl)-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methanone

C28H31N5O3 — CID 15997347

IUPAC(4-benzylpiperidin-1-yl)-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methanone
SMILESO=C(c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H31N5O3/c34-28(32-14-11-23(12-15-32)20-22-6-2-1-3-7-22)24-9-10-25(26(21-24)33(35)36)30-16-18-31(19-17-30)27-8-4-5-13-29-27/h1-10,13,21,23H,11-12,14-20H2
InChIKeyAALRZSYKBUVKIW-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.41
Rot. Bonds6

About (4-benzylpiperidin-1-yl)-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methanone

(4-benzylpiperidin-1-yl)-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methanone (PubChem CID 15997347) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methanone
PubChem CID15997347
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name(4-benzylpiperidin-1-yl)-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methanone
SMILESO=C(c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H31N5O3/c34-28(32-14-11-23(12-15-32)20-22-6-2-1-3-7-22)24-9-10-25(26(21-24)33(35)36)30-16-18-31(19-17-30)27-8-4-5-13-29-27/h1-10,13,21,23H,11-12,14-20H2
InChIKeyAALRZSYKBUVKIW-UHFFFAOYSA-N
XLogP4.41
TPSA82.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid
CID 23826216
3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
CID 9311043
(4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878223
1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 10302462
(3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 806858
(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715
1-(4-benzylpiperidin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8547000
N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
CID 15996919
1-(4-benzylpiperidin-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 109030337
(3-nitro-4-pyrrolidin-1-ylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023060
[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 112790800
(4-benzylpiperidin-1-yl)-(6-piperidin-1-yl-3-pyridinyl)methanone
CID 109152306

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methanone (CID 15997347) is (4-benzylpiperidin-1-yl)-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methanone is O=C(c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methanone?
The InChIKey is AALRZSYKBUVKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c34-28(32-14-11-23(12-15-32)20-22-6-2-1-3-7-22)24-9-10-25(26(21-24)33(35)36)30-16-18-31(19-17-30)27-8-4-5-13-29-27/h1-10,13,21,23H,11-12,14-20H2.
What are the key properties of (4-benzylpiperidin-1-yl)-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methanone?
(4-benzylpiperidin-1-yl)-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methanone has a molecular weight of 485.59 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methanone is sourced from PubChem (CID 15997347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).