[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azepan-2-yl]methanol

C15H23N3O3 — CID 103182849

IUPAC[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azepan-2-yl]methanol
SMILESCc1cnc(CN2CCCCCC2CO)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-11-8-16-14(12(2)15(11)18(20)21)9-17-7-5-3-4-6-13(17)10-19/h8,13,19H,3-7,9-10H2,1-2H3
InChIKeyRBAREEXSDHTJPY-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.34
Rot. Bonds4

About [1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azepan-2-yl]methanol

[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azepan-2-yl]methanol (PubChem CID 103182849) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is [1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azepan-2-yl]methanol
PubChem CID103182849
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azepan-2-yl]methanol
SMILESCc1cnc(CN2CCCCCC2CO)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-11-8-16-14(12(2)15(11)18(20)21)9-17-7-5-3-4-6-13(17)10-19/h8,13,19H,3-7,9-10H2,1-2H3
InChIKeyRBAREEXSDHTJPY-UHFFFAOYSA-N
XLogP2.34
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azepan-2-yl]methanol 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-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 103186194
[(2S)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidin-2-yl]methanol
CID 57091133
[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidin-2-yl]methanol
CID 62016087
[4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]morpholin-2-yl]methanol
CID 103182805
1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-N-methylpiperidin-3-amine
CID 103186282
2-[1-[(4-amino-3,5-dimethyl-2-pyridinyl)methyl]piperidin-2-yl]ethanol
CID 103181949
1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azetidin-3-amine
CID 103186311
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 106025324
[1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637573
[(2S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]azepan-2-yl]methanol
CID 99929248
[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]azepan-2-yl]methanol
CID 116637251
[1-[(2,5-dimethylphenyl)methyl]azepan-2-yl]methanol
CID 116637472

Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azepan-2-yl]methanol?
The IUPAC name of [1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azepan-2-yl]methanol (CID 103182849) is [1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azepan-2-yl]methanol is Cc1cnc(CN2CCCCCC2CO)c(C)c1[N+](=O)[O-].
What is the InChIKey of [1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azepan-2-yl]methanol?
The InChIKey is RBAREEXSDHTJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-11-8-16-14(12(2)15(11)18(20)21)9-17-7-5-3-4-6-13(17)10-19/h8,13,19H,3-7,9-10H2,1-2H3.
What are the key properties of [1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azepan-2-yl]methanol?
[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azepan-2-yl]methanol has a molecular weight of 293.37 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azepan-2-yl]methanol is sourced from PubChem (CID 103182849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).