[4-[[6-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methylamino]-3-nitrophenyl]-phenylmethanone

C26H28N4O4 — CID 51961110

IUPAC[4-[[6-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methylamino]-3-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(NCc2ccc(N3CCCC[C@@H]3CCO)nc2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H28N4O4/c31-15-13-22-8-4-5-14-29(22)25-12-9-19(18-28-25)17-27-23-11-10-21(16-24(23)30(33)34)26(32)20-6-2-1-3-7-20/h1-3,6-7,9-12,16,18,22,27,31H,4-5,8,13-15,17H2/t22-/m1/s1
InChIKeyQQPXQMLEQBSWPS-JOCHJYFZSA-N
MW460.53 g/mol
LogP4.57
Rot. Bonds9

About [4-[[6-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methylamino]-3-nitrophenyl]-phenylmethanone

[4-[[6-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methylamino]-3-nitrophenyl]-phenylmethanone (PubChem CID 51961110) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is [4-[[6-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methylamino]-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[[6-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methylamino]-3-nitrophenyl]-phenylmethanone
PubChem CID51961110
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name[4-[[6-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methylamino]-3-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(NCc2ccc(N3CCCC[C@@H]3CCO)nc2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H28N4O4/c31-15-13-22-8-4-5-14-29(22)25-12-9-19(18-28-25)17-27-23-11-10-21(16-24(23)30(33)34)26(32)20-6-2-1-3-7-20/h1-3,6-7,9-12,16,18,22,27,31H,4-5,8,13-15,17H2/t22-/m1/s1
InChIKeyQQPXQMLEQBSWPS-JOCHJYFZSA-N
XLogP4.57
TPSA108.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[1-[5-[[(3-nitro-2-pyridinyl)amino]methyl]-2-pyridinyl]piperidin-2-yl]ethanol
CID 47049237
4-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-nitrobenzamide
CID 55829238
1-[[6-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(4-nitrophenyl)urea
CID 51961769
[4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone
CID 47020734
N-[[6-[2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3,3-dimethylbutanamide
CID 51085213
[2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone
CID 119469455
N-[[6-[2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]but-2-ynamide
CID 146075582
4-[2-(2-hydroxyethyl)piperidin-1-yl]-3-nitrobenzamide
CID 60677769
[4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone
CID 4780108
N-[[6-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3,4-dihydro-2H-pyran-5-carboxamide
CID 97211768
3-(4-fluorophenyl)-N-[[6-[2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]-1H-pyrazole-5-carboxamide
CID 47049399
[4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitrophenyl]-phenylmethanone
CID 97248149

Frequently Asked Questions

What is the IUPAC name of [4-[[6-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methylamino]-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-[[6-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methylamino]-3-nitrophenyl]-phenylmethanone (CID 51961110) is [4-[[6-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methylamino]-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-[[6-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methylamino]-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-[[6-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methylamino]-3-nitrophenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(NCc2ccc(N3CCCC[C@@H]3CCO)nc2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[[6-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methylamino]-3-nitrophenyl]-phenylmethanone?
The InChIKey is QQPXQMLEQBSWPS-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H28N4O4/c31-15-13-22-8-4-5-14-29(22)25-12-9-19(18-28-25)17-27-23-11-10-21(16-24(23)30(33)34)26(32)20-6-2-1-3-7-20/h1-3,6-7,9-12,16,18,22,27,31H,4-5,8,13-15,17H2/t22-/m1/s1.
What are the key properties of [4-[[6-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methylamino]-3-nitrophenyl]-phenylmethanone?
[4-[[6-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methylamino]-3-nitrophenyl]-phenylmethanone has a molecular weight of 460.53 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methylamino]-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 51961110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).