[4-[(3-methoxyphenyl)methyl-[(2-methylphenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone

C31H37N5O3 — CID 23799980

About [4-[(3-methoxyphenyl)methyl-[(2-methylphenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone

[4-[(3-methoxyphenyl)methyl-[(2-methylphenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone (PubChem CID 23799980) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is [4-[(3-methoxyphenyl)methyl-[(2-methylphenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

• Compound Name: [4-[(3-methoxyphenyl)methyl-[(2-methylphenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
• PubChem CID: 23799980
• Molecular Formula: C31H37N5O3
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.29
• IUPAC Name: [4-[(3-methoxyphenyl)methyl-[(2-methylphenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
• SMILES: COc1cccc(CN(Cc2ccccc2C)C2CC(C(=O)N3CCNCC3)N(C(=O)c3cccnc3)C2)c1
• InChI: InChI=1S/C31H37N5O3/c1-23-7-3-4-9-26(23)21-35(20-24-8-5-11-28(17-24)39-2)27-18-29(31(38)34-15-13-32-14-16-34)36(22-27)30(37)25-10-6-12-33-19-25/h3-12,17,19,27,29,32H,13-16,18,20-22H2,1-2H3
• InChIKey: AJUFZVYXXSTGAV-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methoxyphenyl)methyl-[(2-methylphenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone?

The IUPAC name of [4-[(3-methoxyphenyl)methyl-[(2-methylphenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone (CID 23799980) is [4-[(3-methoxyphenyl)methyl-[(2-methylphenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone.

What is the SMILES notation for [4-[(3-methoxyphenyl)methyl-[(2-methylphenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone?

The canonical SMILES for [4-[(3-methoxyphenyl)methyl-[(2-methylphenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone is COc1cccc(CN(Cc2ccccc2C)C2CC(C(=O)N3CCNCC3)N(C(=O)c3cccnc3)C2)c1.

What is the InChIKey of [4-[(3-methoxyphenyl)methyl-[(2-methylphenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone?

The InChIKey is AJUFZVYXXSTGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-23-7-3-4-9-26(23)21-35(20-24-8-5-11-28(17-24)39-2)27-18-29(31(38)34-15-13-32-14-16-34)36(22-27)30(37)25-10-6-12-33-19-25/h3-12,17,19,27,29,32H,13-16,18,20-22H2,1-2H3.

What are the key properties of [4-[(3-methoxyphenyl)methyl-[(2-methylphenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone?

[4-[(3-methoxyphenyl)methyl-[(2-methylphenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone has a molecular weight of 527.67 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3-methoxyphenyl)methyl-[(2-methylphenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 23799980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).