2-[[(1S)-9-[(4-chloro-2-cyanophenyl)methyl]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C32H29ClN6O3 — CID 171827001

About 2-[[(1S)-9-[(4-chloro-2-cyanophenyl)methyl]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[(1S)-9-[(4-chloro-2-cyanophenyl)methyl]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 171827001) has the molecular formula C32H29ClN6O3 and a molecular weight of 581.08 g/mol. Its IUPAC name is 2-[[(1S)-9-[(4-chloro-2-cyanophenyl)methyl]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(1S)-9-[(4-chloro-2-cyanophenyl)methyl]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 171827001
• Molecular Formula: C32H29ClN6O3
• Molecular Weight: 581.08 g/mol
• Exact Mass: 580.20
• IUPAC Name: 2-[[(1S)-9-[(4-chloro-2-cyanophenyl)methyl]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: C[C@H]1c2nc3c(Cc4ccc(Cl)cc4C#N)cccc3n2CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1
• InChI: InChI=1S/C32H29ClN6O3/c1-19-31-36-30-21(13-20-5-7-24(33)14-23(20)16-34)3-2-4-27(30)38(31)11-10-37(19)18-29-35-26-8-6-22(32(40)41)15-28(26)39(29)17-25-9-12-42-25/h2-8,14-15,19,25H,9-13,17-18H2,1H3,(H,40,41)/t19-,25-/m0/s1
• InChIKey: FPDODSJKLYTGGS-DFBJGRDBSA-N
• XLogP: 5.57
• TPSA: 109.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.08
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-9-[(4-chloro-2-cyanophenyl)methyl]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[(1S)-9-[(4-chloro-2-cyanophenyl)methyl]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 171827001) is 2-[[(1S)-9-[(4-chloro-2-cyanophenyl)methyl]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[(1S)-9-[(4-chloro-2-cyanophenyl)methyl]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[(1S)-9-[(4-chloro-2-cyanophenyl)methyl]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is C[C@H]1c2nc3c(Cc4ccc(Cl)cc4C#N)cccc3n2CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1.

What is the InChIKey of 2-[[(1S)-9-[(4-chloro-2-cyanophenyl)methyl]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is FPDODSJKLYTGGS-DFBJGRDBSA-N. The full InChI is InChI=1S/C32H29ClN6O3/c1-19-31-36-30-21(13-20-5-7-24(33)14-23(20)16-34)3-2-4-27(30)38(31)11-10-37(19)18-29-35-26-8-6-22(32(40)41)15-28(26)39(29)17-25-9-12-42-25/h2-8,14-15,19,25H,9-13,17-18H2,1H3,(H,40,41)/t19-,25-/m0/s1.

What are the key properties of 2-[[(1S)-9-[(4-chloro-2-cyanophenyl)methyl]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[(1S)-9-[(4-chloro-2-cyanophenyl)methyl]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 581.08 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-9-[(4-chloro-2-cyanophenyl)methyl]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 171827001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).