[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]methanone

C21H27N3O — CID 124628587

IUPAC[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]methanone
SMILESCn1cccc1[C@@H]1CCCCCN1C(=O)[C@@H]1CCCc2cccnc21
InChIInChI=1S/C21H27N3O/c1-23-14-7-12-18(23)19-11-3-2-4-15-24(19)21(25)17-10-5-8-16-9-6-13-22-20(16)17/h6-7,9,12-14,17,19H,2-5,8,10-11,15H2,1H3/t17-,19+/m1/s1
InChIKeyXHDKYBWLWXTESM-MJGOQNOKSA-N
MW337.47 g/mol
LogP3.98
Rot. Bonds2

About [(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]methanone

[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]methanone (PubChem CID 124628587) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is [(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]methanone
PubChem CID124628587
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]methanone
SMILESCn1cccc1[C@@H]1CCCCCN1C(=O)[C@@H]1CCCc2cccnc21
InChIInChI=1S/C21H27N3O/c1-23-14-7-12-18(23)19-11-3-2-4-15-24(19)21(25)17-10-5-8-16-9-6-13-22-20(16)17/h6-7,9,12-14,17,19H,2-5,8,10-11,15H2,1H3/t17-,19+/m1/s1
InChIKeyXHDKYBWLWXTESM-MJGOQNOKSA-N
XLogP3.98
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]methanone with MolForge

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Related Compounds

[2-(1-methylpyrrol-2-yl)azepan-1-yl]-(5,6,7,8-tetrahydroquinolin-8-yl)methanone
CID 119049718
cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 94819352
(3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 99697978
2-(6-methyl-3-pyridinyl)-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone
CID 95371203
(5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one
CID 95134113
[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydroquinolin-8-yl)methanone
CID 119049705
3-cyclohexyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)propan-1-one
CID 115782065
1-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 71983259
2-cyclohexylsulfanyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone
CID 79745816
(2-methoxy-3-pyridinyl)-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 56790980
2-oxo-2-(5,6,7,8-tetrahydroquinolin-8-yl)acetic acid
CID 130855424
2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)azepane-1-carboxylate
CID 65168429

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]methanone?
The IUPAC name of [(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]methanone (CID 124628587) is [(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]methanone.
What is the SMILES notation for [(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]methanone?
The canonical SMILES for [(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]methanone is Cn1cccc1[C@@H]1CCCCCN1C(=O)[C@@H]1CCCc2cccnc21.
What is the InChIKey of [(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]methanone?
The InChIKey is XHDKYBWLWXTESM-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H27N3O/c1-23-14-7-12-18(23)19-11-3-2-4-15-24(19)21(25)17-10-5-8-16-9-6-13-22-20(16)17/h6-7,9,12-14,17,19H,2-5,8,10-11,15H2,1H3/t17-,19+/m1/s1.
What are the key properties of [(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]methanone?
[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]methanone has a molecular weight of 337.47 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]methanone is sourced from PubChem (CID 124628587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).