3-(3-methoxy-N-methylanilino)-1-[2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one

C26H31N5O2 — CID 110265428

About 3-(3-methoxy-N-methylanilino)-1-[2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one

3-(3-methoxy-N-methylanilino)-1-[2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 110265428) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-(3-methoxy-N-methylanilino)-1-[2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(3-methoxy-N-methylanilino)-1-[2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 110265428
• Molecular Formula: C26H31N5O2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.25
• IUPAC Name: 3-(3-methoxy-N-methylanilino)-1-[2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
• SMILES: COc1cccc(N(C)CCC(=O)N2CCCC2c2cccc(Nc3cccc(C)n3)n2)c1
• InChI: InChI=1S/C26H31N5O2/c1-19-8-4-13-24(27-19)29-25-14-6-11-22(28-25)23-12-7-16-31(23)26(32)15-17-30(2)20-9-5-10-21(18-20)33-3/h4-6,8-11,13-14,18,23H,7,12,15-17H2,1-3H3,(H,27,28,29)
• InChIKey: CTEMWBRIMAGRMO-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-N-methylanilino)-1-[2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 3-(3-methoxy-N-methylanilino)-1-[2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one (CID 110265428) is 3-(3-methoxy-N-methylanilino)-1-[2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(3-methoxy-N-methylanilino)-1-[2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 3-(3-methoxy-N-methylanilino)-1-[2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one is COc1cccc(N(C)CCC(=O)N2CCCC2c2cccc(Nc3cccc(C)n3)n2)c1.

What is the InChIKey of 3-(3-methoxy-N-methylanilino)-1-[2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?

The InChIKey is CTEMWBRIMAGRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-19-8-4-13-24(27-19)29-25-14-6-11-22(28-25)23-12-7-16-31(23)26(32)15-17-30(2)20-9-5-10-21(18-20)33-3/h4-6,8-11,13-14,18,23H,7,12,15-17H2,1-3H3,(H,27,28,29).

What are the key properties of 3-(3-methoxy-N-methylanilino)-1-[2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?

3-(3-methoxy-N-methylanilino)-1-[2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 445.57 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methoxy-N-methylanilino)-1-[2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 110265428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).