(5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one

C16H23N3O2 — CID 95134113

IUPAC(5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one
SMILESCn1cccc1[C@@H]1CCCCCN1C(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C16H23N3O2/c1-18-10-5-7-13(18)14-6-3-2-4-11-19(14)16(21)12-8-9-15(20)17-12/h5,7,10,12,14H,2-4,6,8-9,11H2,1H3,(H,17,20)/t12-,14-/m0/s1
InChIKeyBTLAPYUSZGMLND-JSGCOSHPSA-N
MW289.38 g/mol
LogP1.75
Rot. Bonds2

About (5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one

(5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 95134113) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one
PubChem CID95134113
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name(5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one
SMILESCn1cccc1[C@@H]1CCCCCN1C(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C16H23N3O2/c1-18-10-5-7-13(18)14-6-3-2-4-11-19(14)16(21)12-8-9-15(20)17-12/h5,7,10,12,14H,2-4,6,8-9,11H2,1H3,(H,17,20)/t12-,14-/m0/s1
InChIKeyBTLAPYUSZGMLND-JSGCOSHPSA-N
XLogP1.75
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 94819352
2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-N-phenylacetamide
CID 96556355
(5-chloro-2-fluorophenyl)-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 51726529
1-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzimidazol-2-one
CID 24653759
(3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 99697978
2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)azepane-1-carboxylate
CID 65168429
[(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-methyl-2-phenyltriazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 42922929
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-(5,6,7,8-tetrahydroquinolin-8-yl)methanone
CID 119049718
2-(6-methyl-3-pyridinyl)-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone
CID 95371203
[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]methanone
CID 124628587

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one (CID 95134113) is (5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one is Cn1cccc1[C@@H]1CCCCCN1C(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is BTLAPYUSZGMLND-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-18-10-5-7-13(18)14-6-3-2-4-11-19(14)16(21)12-8-9-15(20)17-12/h5,7,10,12,14H,2-4,6,8-9,11H2,1H3,(H,17,20)/t12-,14-/m0/s1.
What are the key properties of (5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one?
(5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 289.38 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 95134113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).