3-[4-[(3R)-3-[[4-(cyclohexylmethyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C29H42N6O3 — CID 169120332

About 3-[4-[(3R)-3-[[4-(cyclohexylmethyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[(3R)-3-[[4-(cyclohexylmethyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 169120332) has the molecular formula C29H42N6O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is 3-[4-[(3R)-3-[[4-(cyclohexylmethyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[(3R)-3-[[4-(cyclohexylmethyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 169120332
• Molecular Formula: C29H42N6O3
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.33
• IUPAC Name: 3-[4-[(3R)-3-[[4-(cyclohexylmethyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CC[C@H](CN4CCN(CC5CCCCC5)CC4)C3)c21
• InChI: InChI=1S/C29H42N6O3/c1-31-27-23(8-5-9-24(27)35(29(31)38)25-10-11-26(36)30-28(25)37)34-13-12-22(20-34)19-33-16-14-32(15-17-33)18-21-6-3-2-4-7-21/h5,8-9,21-22,25H,2-4,6-7,10-20H2,1H3,(H,30,36,37)/t22-,25?/m1/s1
• InChIKey: XMBQZRZKUBBPHG-UFUCKMQHSA-N
• XLogP: 2.34
• TPSA: 82.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-[[4-(cyclohexylmethyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[(3R)-3-[[4-(cyclohexylmethyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 169120332) is 3-[4-[(3R)-3-[[4-(cyclohexylmethyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[(3R)-3-[[4-(cyclohexylmethyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[(3R)-3-[[4-(cyclohexylmethyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CC[C@H](CN4CCN(CC5CCCCC5)CC4)C3)c21.

What is the InChIKey of 3-[4-[(3R)-3-[[4-(cyclohexylmethyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is XMBQZRZKUBBPHG-UFUCKMQHSA-N. The full InChI is InChI=1S/C29H42N6O3/c1-31-27-23(8-5-9-24(27)35(29(31)38)25-10-11-26(36)30-28(25)37)34-13-12-22(20-34)19-33-16-14-32(15-17-33)18-21-6-3-2-4-7-21/h5,8-9,21-22,25H,2-4,6-7,10-20H2,1H3,(H,30,36,37)/t22-,25?/m1/s1.

What are the key properties of 3-[4-[(3R)-3-[[4-(cyclohexylmethyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[(3R)-3-[[4-(cyclohexylmethyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 522.69 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3R)-3-[[4-(cyclohexylmethyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 169120332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).