N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-3,4,5-trimethoxybenzamide

C33H37N5O5 — CID 67548140

About N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-3,4,5-trimethoxybenzamide

N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-3,4,5-trimethoxybenzamide (PubChem CID 67548140) has the molecular formula C33H37N5O5 and a molecular weight of 583.69 g/mol. Its IUPAC name is N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-3,4,5-trimethoxybenzamide
• PubChem CID: 67548140
• Molecular Formula: C33H37N5O5
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.28
• IUPAC Name: N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-3,4,5-trimethoxybenzamide
• SMILES: COc1cc(C(=O)N[C@H]2C[C@@H](C(=O)N3CCN(c4ccccc4C#N)CC3)N(Cc3ccccc3)C2)cc(OC)c1OC
• InChI: InChI=1S/C33H37N5O5/c1-41-29-17-25(18-30(42-2)31(29)43-3)32(39)35-26-19-28(38(22-26)21-23-9-5-4-6-10-23)33(40)37-15-13-36(14-16-37)27-12-8-7-11-24(27)20-34/h4-12,17-18,26,28H,13-16,19,21-22H2,1-3H3,(H,35,39)/t26-,28-/m0/s1
• InChIKey: ITXMHLZXTNKAJT-XCZPVHLTSA-N
• XLogP: 3.31
• TPSA: 107.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-3,4,5-trimethoxybenzamide?

The IUPAC name of N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-3,4,5-trimethoxybenzamide (CID 67548140) is N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-3,4,5-trimethoxybenzamide.

What is the SMILES notation for N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-3,4,5-trimethoxybenzamide?

The canonical SMILES for N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N[C@H]2C[C@@H](C(=O)N3CCN(c4ccccc4C#N)CC3)N(Cc3ccccc3)C2)cc(OC)c1OC.

What is the InChIKey of N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-3,4,5-trimethoxybenzamide?

The InChIKey is ITXMHLZXTNKAJT-XCZPVHLTSA-N. The full InChI is InChI=1S/C33H37N5O5/c1-41-29-17-25(18-30(42-2)31(29)43-3)32(39)35-26-19-28(38(22-26)21-23-9-5-4-6-10-23)33(40)37-15-13-36(14-16-37)27-12-8-7-11-24(27)20-34/h4-12,17-18,26,28H,13-16,19,21-22H2,1-3H3,(H,35,39)/t26-,28-/m0/s1.

What are the key properties of N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-3,4,5-trimethoxybenzamide?

N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 583.69 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 67548140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).