N-[(1S)-2-(dimethylamino)-1-phenylethyl]-2-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide

C25H27N5O — CID 158777670

About N-[(1S)-2-(dimethylamino)-1-phenylethyl]-2-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-2-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide (PubChem CID 158777670) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-2-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(dimethylamino)-1-phenylethyl]-2-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide
• PubChem CID: 158777670
• Molecular Formula: C25H27N5O
• Molecular Weight: 413.53 g/mol
• Exact Mass: 413.22
• IUPAC Name: N-[(1S)-2-(dimethylamino)-1-phenylethyl]-2-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide
• SMILES: Cc1cc(C2=NCc3cc(CC(=O)N[C@H](CN(C)C)c4ccccc4)ncc32)ccn1
• InChI: InChI=1S/C25H27N5O/c1-17-11-19(9-10-26-17)25-22-15-27-21(12-20(22)14-28-25)13-24(31)29-23(16-30(2)3)18-7-5-4-6-8-18/h4-12,15,23H,13-14,16H2,1-3H3,(H,29,31)/t23-/m1/s1
• InChIKey: IQRDYNUKERCRFR-HSZRJFAPSA-N
• XLogP: 3.10
• TPSA: 70.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.53
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-2-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide?

The IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-2-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide (CID 158777670) is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-2-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide.

What is the SMILES notation for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-2-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide?

The canonical SMILES for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-2-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide is Cc1cc(C2=NCc3cc(CC(=O)N[C@H](CN(C)C)c4ccccc4)ncc32)ccn1.

What is the InChIKey of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-2-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide?

The InChIKey is IQRDYNUKERCRFR-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27N5O/c1-17-11-19(9-10-26-17)25-22-15-27-21(12-20(22)14-28-25)13-24(31)29-23(16-30(2)3)18-7-5-4-6-8-18/h4-12,15,23H,13-14,16H2,1-3H3,(H,29,31)/t23-/m1/s1.

What are the key properties of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-2-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide?

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-2-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide has a molecular weight of 413.53 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-2-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide is sourced from PubChem (CID 158777670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).