(1S)-1-(4-methylphenyl)-2-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol

C18H22N4O3 — CID 95901077

IUPAC(1S)-1-(4-methylphenyl)-2-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol
SMILESCc1ccc([C@H](O)CN2CC[C@H](Nc3ccc([N+](=O)[O-])cn3)C2)cc1
InChIInChI=1S/C18H22N4O3/c1-13-2-4-14(5-3-13)17(23)12-21-9-8-15(11-21)20-18-7-6-16(10-19-18)22(24)25/h2-7,10,15,17,23H,8-9,11-12H2,1H3,(H,19,20)/t15-,17+/m0/s1
InChIKeySIHJJWKCFALFPP-DOTOQJQBSA-N
MW342.40 g/mol
LogP2.52
Rot. Bonds6

About (1S)-1-(4-methylphenyl)-2-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol

(1S)-1-(4-methylphenyl)-2-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol (PubChem CID 95901077) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (1S)-1-(4-methylphenyl)-2-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(4-methylphenyl)-2-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol
PubChem CID95901077
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(1S)-1-(4-methylphenyl)-2-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol
SMILESCc1ccc([C@H](O)CN2CC[C@H](Nc3ccc([N+](=O)[O-])cn3)C2)cc1
InChIInChI=1S/C18H22N4O3/c1-13-2-4-14(5-3-13)17(23)12-21-9-8-15(11-21)20-18-7-6-16(10-19-18)22(24)25/h2-7,10,15,17,23H,8-9,11-12H2,1H3,(H,19,20)/t15-,17+/m0/s1
InChIKeySIHJJWKCFALFPP-DOTOQJQBSA-N
XLogP2.52
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 ≤ 52.52
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'}

Analyze (1S)-1-(4-methylphenyl)-2-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-fluorophenyl)-2-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol
CID 71986752
(1S)-1-(3-fluorophenyl)-2-[(3R)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol
CID 99847604
2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone
CID 120670409
2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;dihydrochloride
CID 120670408
5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine
CID 56806094
N-methyl-2-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]acetamide
CID 32884003
5-nitro-N-(1-propylpiperidin-4-yl)pyridin-2-amine
CID 60667091
N-[(3R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
CID 95901084
2-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;hydrochloride
CID 120704609
5-nitro-N-[(3S)-1-[[(2S)-oxan-2-yl]methyl]pyrrolidin-3-yl]pyridin-2-amine
CID 96519854
5-nitro-N-[1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]pyridin-2-amine
CID 71986749
N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-nitropyridin-2-amine
CID 47054301

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-methylphenyl)-2-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol?
The IUPAC name of (1S)-1-(4-methylphenyl)-2-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol (CID 95901077) is (1S)-1-(4-methylphenyl)-2-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol.
What is the SMILES notation for (1S)-1-(4-methylphenyl)-2-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol?
The canonical SMILES for (1S)-1-(4-methylphenyl)-2-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol is Cc1ccc([C@H](O)CN2CC[C@H](Nc3ccc([N+](=O)[O-])cn3)C2)cc1.
What is the InChIKey of (1S)-1-(4-methylphenyl)-2-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol?
The InChIKey is SIHJJWKCFALFPP-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-13-2-4-14(5-3-13)17(23)12-21-9-8-15(11-21)20-18-7-6-16(10-19-18)22(24)25/h2-7,10,15,17,23H,8-9,11-12H2,1H3,(H,19,20)/t15-,17+/m0/s1.
What are the key properties of (1S)-1-(4-methylphenyl)-2-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol?
(1S)-1-(4-methylphenyl)-2-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol has a molecular weight of 342.40 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-methylphenyl)-2-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol is sourced from PubChem (CID 95901077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).