(3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone

C17H21N3O2 — CID 99697978

IUPAC(3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
SMILESCn1cccc1[C@@H]1CCCCCN1C(=O)c1ncccc1O
InChIInChI=1S/C17H21N3O2/c1-19-11-6-8-13(19)14-7-3-2-4-12-20(14)17(22)16-15(21)9-5-10-18-16/h5-6,8-11,14,21H,2-4,7,12H2,1H3/t14-/m0/s1
InChIKeyIOYKBWBDOCJERV-AWEZNQCLSA-N
MW299.37 g/mol
LogP2.88
Rot. Bonds2

About (3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone

(3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone (PubChem CID 99697978) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
PubChem CID99697978
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
SMILESCn1cccc1[C@@H]1CCCCCN1C(=O)c1ncccc1O
InChIInChI=1S/C17H21N3O2/c1-19-11-6-8-13(19)14-7-3-2-4-12-20(14)17(22)16-15(21)9-5-10-18-16/h5-6,8-11,14,21H,2-4,7,12H2,1H3/t14-/m0/s1
InChIKeyIOYKBWBDOCJERV-AWEZNQCLSA-N
XLogP2.88
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 94819352
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-(5,6,7,8-tetrahydroquinolin-8-yl)methanone
CID 119049718
[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]methanone
CID 124628587
(5-methyl-2-phenyltriazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 42922929
(2-methoxy-3-pyridinyl)-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 56790980
[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone
CID 51727015
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 112810410
(5-cyclopropyl-1,2-oxazol-3-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 24685159
(5-chloro-2-fluorophenyl)-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 51726529
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 24685164
2-(6-methyl-3-pyridinyl)-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone
CID 95371203
[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone
CID 97018716

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone?
The IUPAC name of (3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone (CID 99697978) is (3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone.
What is the SMILES notation for (3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone?
The canonical SMILES for (3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone is Cn1cccc1[C@@H]1CCCCCN1C(=O)c1ncccc1O.
What is the InChIKey of (3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone?
The InChIKey is IOYKBWBDOCJERV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-19-11-6-8-13(19)14-7-3-2-4-12-20(14)17(22)16-15(21)9-5-10-18-16/h5-6,8-11,14,21H,2-4,7,12H2,1H3/t14-/m0/s1.
What are the key properties of (3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone?
(3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone has a molecular weight of 299.37 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone is sourced from PubChem (CID 99697978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).