[(3R,4S)-1-benzyl-4-[(5-nitro-2-pyridinyl)amino]piperidin-3-yl]methanol

C18H22N4O3 — CID 96508229

IUPAC[(3R,4S)-1-benzyl-4-[(5-nitro-2-pyridinyl)amino]piperidin-3-yl]methanol
SMILESO=[N+]([O-])c1ccc(N[C@H]2CCN(Cc3ccccc3)C[C@H]2CO)nc1
InChIInChI=1S/C18H22N4O3/c23-13-15-12-21(11-14-4-2-1-3-5-14)9-8-17(15)20-18-7-6-16(10-19-18)22(24)25/h1-7,10,15,17,23H,8-9,11-13H2,(H,19,20)/t15-,17-/m0/s1
InChIKeyRUVCBHJIHXYGSJ-RDJZCZTQSA-N
MW342.40 g/mol
LogP2.28
Rot. Bonds6

About [(3R,4S)-1-benzyl-4-[(5-nitro-2-pyridinyl)amino]piperidin-3-yl]methanol

[(3R,4S)-1-benzyl-4-[(5-nitro-2-pyridinyl)amino]piperidin-3-yl]methanol (PubChem CID 96508229) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is [(3R,4S)-1-benzyl-4-[(5-nitro-2-pyridinyl)amino]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4S)-1-benzyl-4-[(5-nitro-2-pyridinyl)amino]piperidin-3-yl]methanol
PubChem CID96508229
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name[(3R,4S)-1-benzyl-4-[(5-nitro-2-pyridinyl)amino]piperidin-3-yl]methanol
SMILESO=[N+]([O-])c1ccc(N[C@H]2CCN(Cc3ccccc3)C[C@H]2CO)nc1
InChIInChI=1S/C18H22N4O3/c23-13-15-12-21(11-14-4-2-1-3-5-14)9-8-17(15)20-18-7-6-16(10-19-18)22(24)25/h1-7,10,15,17,23H,8-9,11-13H2,(H,19,20)/t15-,17-/m0/s1
InChIKeyRUVCBHJIHXYGSJ-RDJZCZTQSA-N
XLogP2.28
TPSA91.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.28
H-Bond Donors ≤ 52
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

5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine
CID 56806094
[(3R,4S)-1-benzyl-4-(methylamino)piperidin-3-yl]methanol
CID 129426999
N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
CID 95901073
(1-benzylpiperidin-4-yl) 5-nitropyridine-2-carboxylate
CID 18919766
N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-nitropyridin-2-amine
CID 47054301
N-(1-benzyl-3-methylpiperidin-4-yl)pyridin-2-amine
CID 130893109
N-[(3R,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-5-fluoropyridine-2-carboxamide
CID 124725548
5-nitro-N-[1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]pyridin-2-amine
CID 71986749
2-[[(3S,4R)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]amino]-6-fluorobenzonitrile
CID 100857897
5-nitro-N-(1-propylpiperidin-4-yl)pyridin-2-amine
CID 60667091
N-methyl-2-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]acetamide
CID 32884003
N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-3,4-dihydro-2H-pyran-5-carboxamide
CID 97328592

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-benzyl-4-[(5-nitro-2-pyridinyl)amino]piperidin-3-yl]methanol?
The IUPAC name of [(3R,4S)-1-benzyl-4-[(5-nitro-2-pyridinyl)amino]piperidin-3-yl]methanol (CID 96508229) is [(3R,4S)-1-benzyl-4-[(5-nitro-2-pyridinyl)amino]piperidin-3-yl]methanol.
What is the SMILES notation for [(3R,4S)-1-benzyl-4-[(5-nitro-2-pyridinyl)amino]piperidin-3-yl]methanol?
The canonical SMILES for [(3R,4S)-1-benzyl-4-[(5-nitro-2-pyridinyl)amino]piperidin-3-yl]methanol is O=[N+]([O-])c1ccc(N[C@H]2CCN(Cc3ccccc3)C[C@H]2CO)nc1.
What is the InChIKey of [(3R,4S)-1-benzyl-4-[(5-nitro-2-pyridinyl)amino]piperidin-3-yl]methanol?
The InChIKey is RUVCBHJIHXYGSJ-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H22N4O3/c23-13-15-12-21(11-14-4-2-1-3-5-14)9-8-17(15)20-18-7-6-16(10-19-18)22(24)25/h1-7,10,15,17,23H,8-9,11-13H2,(H,19,20)/t15-,17-/m0/s1.
What are the key properties of [(3R,4S)-1-benzyl-4-[(5-nitro-2-pyridinyl)amino]piperidin-3-yl]methanol?
[(3R,4S)-1-benzyl-4-[(5-nitro-2-pyridinyl)amino]piperidin-3-yl]methanol has a molecular weight of 342.40 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-benzyl-4-[(5-nitro-2-pyridinyl)amino]piperidin-3-yl]methanol is sourced from PubChem (CID 96508229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).