4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-methyl-2-(4-methylphenyl)pyrrol-3-yl]benzonitrile

C25H26N4O — CID 135326421

IUPAC4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-methyl-2-(4-methylphenyl)pyrrol-3-yl]benzonitrile
SMILESCc1ccc(-c2c(-c3ccc(C#N)cc3)cc(C(=O)N3CCC[C@@H](N)C3)n2C)cc1
InChIInChI=1S/C25H26N4O/c1-17-5-9-20(10-6-17)24-22(19-11-7-18(15-26)8-12-19)14-23(28(24)2)25(30)29-13-3-4-21(27)16-29/h5-12,14,21H,3-4,13,16,27H2,1-2H3/t21-/m1/s1
InChIKeyGWLWRXUSCHHWTO-OAQYLSRUSA-N
MW398.51 g/mol
LogP4.10
Rot. Bonds3

About 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-methyl-2-(4-methylphenyl)pyrrol-3-yl]benzonitrile

4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-methyl-2-(4-methylphenyl)pyrrol-3-yl]benzonitrile (PubChem CID 135326421) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-methyl-2-(4-methylphenyl)pyrrol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-methyl-2-(4-methylphenyl)pyrrol-3-yl]benzonitrile
PubChem CID135326421
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-methyl-2-(4-methylphenyl)pyrrol-3-yl]benzonitrile
SMILESCc1ccc(-c2c(-c3ccc(C#N)cc3)cc(C(=O)N3CCC[C@@H](N)C3)n2C)cc1
InChIInChI=1S/C25H26N4O/c1-17-5-9-20(10-6-17)24-22(19-11-7-18(15-26)8-12-19)14-23(28(24)2)25(30)29-13-3-4-21(27)16-29/h5-12,14,21H,3-4,13,16,27H2,1-2H3/t21-/m1/s1
InChIKeyGWLWRXUSCHHWTO-OAQYLSRUSA-N
XLogP4.10
TPSA75.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-methyl-2-(4-methylphenyl)pyrrol-3-yl]benzonitrile?
The IUPAC name of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-methyl-2-(4-methylphenyl)pyrrol-3-yl]benzonitrile (CID 135326421) is 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-methyl-2-(4-methylphenyl)pyrrol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-methyl-2-(4-methylphenyl)pyrrol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-methyl-2-(4-methylphenyl)pyrrol-3-yl]benzonitrile is Cc1ccc(-c2c(-c3ccc(C#N)cc3)cc(C(=O)N3CCC[C@@H](N)C3)n2C)cc1.
What is the InChIKey of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-methyl-2-(4-methylphenyl)pyrrol-3-yl]benzonitrile?
The InChIKey is GWLWRXUSCHHWTO-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H26N4O/c1-17-5-9-20(10-6-17)24-22(19-11-7-18(15-26)8-12-19)14-23(28(24)2)25(30)29-13-3-4-21(27)16-29/h5-12,14,21H,3-4,13,16,27H2,1-2H3/t21-/m1/s1.
What are the key properties of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-methyl-2-(4-methylphenyl)pyrrol-3-yl]benzonitrile?
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-methyl-2-(4-methylphenyl)pyrrol-3-yl]benzonitrile has a molecular weight of 398.51 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-methyl-2-(4-methylphenyl)pyrrol-3-yl]benzonitrile is sourced from PubChem (CID 135326421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).