(2,5-dimethyl-1-phenylpyrrol-3-yl)-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone

C21H26N2O3 — CID 56547140

IUPAC(2,5-dimethyl-1-phenylpyrrol-3-yl)-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCC(C3OCCO3)C2)c(C)n1-c1ccccc1
InChIInChI=1S/C21H26N2O3/c1-15-13-19(16(2)23(15)18-8-4-3-5-9-18)20(24)22-10-6-7-17(14-22)21-25-11-12-26-21/h3-5,8-9,13,17,21H,6-7,10-12,14H2,1-2H3
InChIKeyGXYXOCPUOSGWRZ-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.32
Rot. Bonds3

About (2,5-dimethyl-1-phenylpyrrol-3-yl)-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone

(2,5-dimethyl-1-phenylpyrrol-3-yl)-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone (PubChem CID 56547140) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2,5-dimethyl-1-phenylpyrrol-3-yl)-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethyl-1-phenylpyrrol-3-yl)-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone
PubChem CID56547140
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(2,5-dimethyl-1-phenylpyrrol-3-yl)-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCC(C3OCCO3)C2)c(C)n1-c1ccccc1
InChIInChI=1S/C21H26N2O3/c1-15-13-19(16(2)23(15)18-8-4-3-5-9-18)20(24)22-10-6-7-17(14-22)21-25-11-12-26-21/h3-5,8-9,13,17,21H,6-7,10-12,14H2,1-2H3
InChIKeyGXYXOCPUOSGWRZ-UHFFFAOYSA-N
XLogP3.32
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(2,5-dimethyl-1-phenylpyrrol-3-yl)-(3-hydroxypiperidin-1-yl)methanone
CID 110883810
(2S)-4-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)morpholine-2-carboxamide
CID 94371459
(2,5-dimethyl-1-phenylpyrrol-3-yl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 46798353
(3R,4R)-4-cyclopropyl-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978795
(4-aminopiperidin-1-yl)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone
CID 119372805
(2R)-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370736
(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 97067813
(2,5-dimethyl-1-phenylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111429806
[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 95269832
[3-(dimethylamino)phenyl]-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone
CID 95293500
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 56547493
9-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56911018

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-1-phenylpyrrol-3-yl)-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone?
The IUPAC name of (2,5-dimethyl-1-phenylpyrrol-3-yl)-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone (CID 56547140) is (2,5-dimethyl-1-phenylpyrrol-3-yl)-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethyl-1-phenylpyrrol-3-yl)-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for (2,5-dimethyl-1-phenylpyrrol-3-yl)-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone is Cc1cc(C(=O)N2CCCC(C3OCCO3)C2)c(C)n1-c1ccccc1.
What is the InChIKey of (2,5-dimethyl-1-phenylpyrrol-3-yl)-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone?
The InChIKey is GXYXOCPUOSGWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-15-13-19(16(2)23(15)18-8-4-3-5-9-18)20(24)22-10-6-7-17(14-22)21-25-11-12-26-21/h3-5,8-9,13,17,21H,6-7,10-12,14H2,1-2H3.
What are the key properties of (2,5-dimethyl-1-phenylpyrrol-3-yl)-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone?
(2,5-dimethyl-1-phenylpyrrol-3-yl)-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone has a molecular weight of 354.45 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-1-phenylpyrrol-3-yl)-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 56547140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).