4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]benzonitrile

C26H28N4O3 — CID 135326414

IUPAC4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]benzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)cc3)cc(C(=O)N3CCCC(N)C3)n2CCO)cc1
InChIInChI=1S/C26H28N4O3/c1-33-22-10-8-20(9-11-22)25-23(19-6-4-18(16-27)5-7-19)15-24(30(25)13-14-31)26(32)29-12-2-3-21(28)17-29/h4-11,15,21,31H,2-3,12-14,17,28H2,1H3
InChIKeyGTMCMMFMKSHGJD-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.26
Rot. Bonds6

About 4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]benzonitrile

4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]benzonitrile (PubChem CID 135326414) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]benzonitrile
PubChem CID135326414
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]benzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)cc3)cc(C(=O)N3CCCC(N)C3)n2CCO)cc1
InChIInChI=1S/C26H28N4O3/c1-33-22-10-8-20(9-11-22)25-23(19-6-4-18(16-27)5-7-19)15-24(30(25)13-14-31)26(32)29-12-2-3-21(28)17-29/h4-11,15,21,31H,2-3,12-14,17,28H2,1H3
InChIKeyGTMCMMFMKSHGJD-UHFFFAOYSA-N
XLogP3.26
TPSA104.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]benzonitrile 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

4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]-2-fluorobenzonitrile
CID 135326424
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-hydroxyethyl)-2-(4-methylphenyl)pyrrol-3-yl]-2-fluorobenzonitrile
CID 135326461
2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]acetamide
CID 118642931
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-3-(3-fluoro-4-isocyanophenyl)-2-(4-methoxyphenyl)pyrrol-1-yl]butanamide
CID 140909983
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxyethyl)-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile
CID 118626726
4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1-benzothiophen-5-yl]benzonitrile
CID 164853252
4-[3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyrrol-1-yl]butanoic acid
CID 144991052
(3-aminopiperidin-1-yl)-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 119377142
4-[3-[(3S)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1H-indol-5-yl]benzonitrile
CID 164853233
4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(1-methylbenzimidazol-5-yl)-1,3-thiazol-4-yl]benzonitrile
CID 118633010
1-(3-aminopiperidin-1-yl)-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
CID 119377741
(3-aminopiperidin-1-yl)-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methanone
CID 119380053

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]benzonitrile?
The IUPAC name of 4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]benzonitrile (CID 135326414) is 4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]benzonitrile is COc1ccc(-c2c(-c3ccc(C#N)cc3)cc(C(=O)N3CCCC(N)C3)n2CCO)cc1.
What is the InChIKey of 4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]benzonitrile?
The InChIKey is GTMCMMFMKSHGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-33-22-10-8-20(9-11-22)25-23(19-6-4-18(16-27)5-7-19)15-24(30(25)13-14-31)26(32)29-12-2-3-21(28)17-29/h4-11,15,21,31H,2-3,12-14,17,28H2,1H3.
What are the key properties of 4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]benzonitrile?
4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]benzonitrile has a molecular weight of 444.54 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]benzonitrile is sourced from PubChem (CID 135326414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).