[2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone

C24H33N3O — CID 24685164

IUPAC[2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
SMILESCn1cccc1C1CCCCCN1C(=O)c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C24H33N3O/c1-25-15-8-10-22(25)23-9-4-2-7-18-27(23)24(28)21-13-11-20(12-14-21)19-26-16-5-3-6-17-26/h8,10-15,23H,2-7,9,16-19H2,1H3
InChIKeyIZSPHQUPWUGWFS-UHFFFAOYSA-N
MW379.55 g/mol
LogP4.77
Rot. Bonds4

About [2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone

[2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone (PubChem CID 24685164) has the molecular formula C24H33N3O and a molecular weight of 379.55 g/mol. Its IUPAC name is [2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
PubChem CID24685164
Molecular FormulaC24H33N3O
Molecular Weight379.55 g/mol
Exact Mass379.26
IUPAC Name[2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
SMILESCn1cccc1C1CCCCCN1C(=O)c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C24H33N3O/c1-25-15-8-10-22(25)23-9-4-2-7-18-27(23)24(28)21-13-11-20(12-14-21)19-26-16-5-3-6-17-26/h8,10-15,23H,2-7,9,16-19H2,1H3
InChIKeyIZSPHQUPWUGWFS-UHFFFAOYSA-N
XLogP4.77
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone 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

N-[[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]methyl]acetamide
CID 24685063
(1-benzylpyrazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 24653748
cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 94819352
2-(1-methylimidazol-2-yl)sulfanyl-N-[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]acetamide
CID 24685093
(5-chloro-2-fluorophenyl)-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 51726529
[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone
CID 97018716
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-(6-morpholin-4-yl-3-pyridinyl)methanone
CID 24685141
[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 24685143
(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
N-[[1-[4-(piperidin-1-ylmethyl)benzoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43062811
4-[[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]benzamide
CID 17455487

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone?
The IUPAC name of [2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone (CID 24685164) is [2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone is Cn1cccc1C1CCCCCN1C(=O)c1ccc(CN2CCCCC2)cc1.
What is the InChIKey of [2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone?
The InChIKey is IZSPHQUPWUGWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O/c1-25-15-8-10-22(25)23-9-4-2-7-18-27(23)24(28)21-13-11-20(12-14-21)19-26-16-5-3-6-17-26/h8,10-15,23H,2-7,9,16-19H2,1H3.
What are the key properties of [2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone?
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone has a molecular weight of 379.55 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 24685164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).