cyclopentyl-[4-[1,4-dimethyl-5-(methylamino)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]methanone;3-formylbenzonitrile

C31H39N5O2 — CID 170605280

About cyclopentyl-[4-[1,4-dimethyl-5-(methylamino)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]methanone;3-formylbenzonitrile

cyclopentyl-[4-[1,4-dimethyl-5-(methylamino)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]methanone;3-formylbenzonitrile (PubChem CID 170605280) has the molecular formula C31H39N5O2 and a molecular weight of 513.69 g/mol. Its IUPAC name is cyclopentyl-[4-[1,4-dimethyl-5-(methylamino)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]methanone;3-formylbenzonitrile.

Molecular Properties

• Compound Name: cyclopentyl-[4-[1,4-dimethyl-5-(methylamino)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]methanone;3-formylbenzonitrile
• PubChem CID: 170605280
• Molecular Formula: C31H39N5O2
• Molecular Weight: 513.69 g/mol
• Exact Mass: 513.31
• IUPAC Name: cyclopentyl-[4-[1,4-dimethyl-5-(methylamino)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]methanone;3-formylbenzonitrile
• SMILES: CNc1cnc2c(c(C3CCN(C(=O)C4CCCC4)C(C)(C)C3)cn2C)c1C.N#Cc1cccc(C=O)c1
• InChI: InChI=1S/C23H34N4O.C8H5NO/c1-15-19(24-4)13-25-21-20(15)18(14-26(21)5)17-10-11-27(23(2,3)12-17)22(28)16-8-6-7-9-16;9-5-7-2-1-3-8(4-7)6-10/h13-14,16-17,24H,6-12H2,1-5H3;1-4,6H
• InChIKey: MSRJUVYJCFZGRF-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.69
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[4-[1,4-dimethyl-5-(methylamino)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]methanone;3-formylbenzonitrile?

The IUPAC name of cyclopentyl-[4-[1,4-dimethyl-5-(methylamino)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]methanone;3-formylbenzonitrile (CID 170605280) is cyclopentyl-[4-[1,4-dimethyl-5-(methylamino)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]methanone;3-formylbenzonitrile.

What is the SMILES notation for cyclopentyl-[4-[1,4-dimethyl-5-(methylamino)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]methanone;3-formylbenzonitrile?

The canonical SMILES for cyclopentyl-[4-[1,4-dimethyl-5-(methylamino)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]methanone;3-formylbenzonitrile is CNc1cnc2c(c(C3CCN(C(=O)C4CCCC4)C(C)(C)C3)cn2C)c1C.N#Cc1cccc(C=O)c1.

What is the InChIKey of cyclopentyl-[4-[1,4-dimethyl-5-(methylamino)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]methanone;3-formylbenzonitrile?

The InChIKey is MSRJUVYJCFZGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O.C8H5NO/c1-15-19(24-4)13-25-21-20(15)18(14-26(21)5)17-10-11-27(23(2,3)12-17)22(28)16-8-6-7-9-16;9-5-7-2-1-3-8(4-7)6-10/h13-14,16-17,24H,6-12H2,1-5H3;1-4,6H.

What are the key properties of cyclopentyl-[4-[1,4-dimethyl-5-(methylamino)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]methanone;3-formylbenzonitrile?

cyclopentyl-[4-[1,4-dimethyl-5-(methylamino)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]methanone;3-formylbenzonitrile has a molecular weight of 513.69 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl-[4-[1,4-dimethyl-5-(methylamino)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]methanone;3-formylbenzonitrile is sourced from PubChem (CID 170605280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).