2-[4-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]-5-(2,4-dimethylphenyl)pyrrol-1-yl]phenyl]acetonitrile

C30H36N4O — CID 46099454

About 2-[4-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]-5-(2,4-dimethylphenyl)pyrrol-1-yl]phenyl]acetonitrile

2-[4-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]-5-(2,4-dimethylphenyl)pyrrol-1-yl]phenyl]acetonitrile (PubChem CID 46099454) has the molecular formula C30H36N4O and a molecular weight of 468.65 g/mol. Its IUPAC name is 2-[4-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]-5-(2,4-dimethylphenyl)pyrrol-1-yl]phenyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]-5-(2,4-dimethylphenyl)pyrrol-1-yl]phenyl]acetonitrile
• PubChem CID: 46099454
• Molecular Formula: C30H36N4O
• Molecular Weight: 468.65 g/mol
• Exact Mass: 468.29
• IUPAC Name: 2-[4-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]-5-(2,4-dimethylphenyl)pyrrol-1-yl]phenyl]acetonitrile
• SMILES: Cc1ccc(-c2ccc(CCC(=O)N3CCC(N(C)C)CC3)n2-c2ccc(CC#N)cc2)c(C)c1
• InChI: InChI=1S/C30H36N4O/c1-22-5-12-28(23(2)21-22)29-13-10-27(34(29)26-8-6-24(7-9-26)15-18-31)11-14-30(35)33-19-16-25(17-20-33)32(3)4/h5-10,12-13,21,25H,11,14-17,19-20H2,1-4H3
• InChIKey: NISIRPICRDKNBV-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 52.27 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.65
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]-5-(2,4-dimethylphenyl)pyrrol-1-yl]phenyl]acetonitrile?

The IUPAC name of 2-[4-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]-5-(2,4-dimethylphenyl)pyrrol-1-yl]phenyl]acetonitrile (CID 46099454) is 2-[4-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]-5-(2,4-dimethylphenyl)pyrrol-1-yl]phenyl]acetonitrile.

What is the SMILES notation for 2-[4-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]-5-(2,4-dimethylphenyl)pyrrol-1-yl]phenyl]acetonitrile?

The canonical SMILES for 2-[4-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]-5-(2,4-dimethylphenyl)pyrrol-1-yl]phenyl]acetonitrile is Cc1ccc(-c2ccc(CCC(=O)N3CCC(N(C)C)CC3)n2-c2ccc(CC#N)cc2)c(C)c1.

What is the InChIKey of 2-[4-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]-5-(2,4-dimethylphenyl)pyrrol-1-yl]phenyl]acetonitrile?

The InChIKey is NISIRPICRDKNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O/c1-22-5-12-28(23(2)21-22)29-13-10-27(34(29)26-8-6-24(7-9-26)15-18-31)11-14-30(35)33-19-16-25(17-20-33)32(3)4/h5-10,12-13,21,25H,11,14-17,19-20H2,1-4H3.

What are the key properties of 2-[4-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]-5-(2,4-dimethylphenyl)pyrrol-1-yl]phenyl]acetonitrile?

2-[4-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]-5-(2,4-dimethylphenyl)pyrrol-1-yl]phenyl]acetonitrile has a molecular weight of 468.65 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]-5-(2,4-dimethylphenyl)pyrrol-1-yl]phenyl]acetonitrile is sourced from PubChem (CID 46099454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).