2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile

C32H30ClN5O3 — CID 178060382

About 2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile

2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 178060382) has the molecular formula C32H30ClN5O3 and a molecular weight of 568.08 g/mol. Its IUPAC name is 2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile
• PubChem CID: 178060382
• Molecular Formula: C32H30ClN5O3
• Molecular Weight: 568.08 g/mol
• Exact Mass: 567.20
• IUPAC Name: 2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile
• SMILES: CC1(c2ccc(Cl)cn2)Oc2cccc(N3CCC4(CC3)CC4c3nc4ccc(C#N)cc4n3C[C@@H]3CCO3)c2O1
• InChI: InChI=1S/C32H30ClN5O3/c1-31(28-8-6-21(33)18-35-28)40-27-4-2-3-25(29(27)41-31)37-12-10-32(11-13-37)16-23(32)30-36-24-7-5-20(17-34)15-26(24)38(30)19-22-9-14-39-22/h2-8,15,18,22-23H,9-14,16,19H2,1H3/t22-,23?,31?/m0/s1
• InChIKey: JCOGOXRVBKLUDQ-WILDWDMESA-N
• XLogP: 6.16
• TPSA: 85.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.08
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile?

The IUPAC name of 2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile (CID 178060382) is 2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile.

What is the SMILES notation for 2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile?

The canonical SMILES for 2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile is CC1(c2ccc(Cl)cn2)Oc2cccc(N3CCC4(CC3)CC4c3nc4ccc(C#N)cc4n3C[C@@H]3CCO3)c2O1.

What is the InChIKey of 2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile?

The InChIKey is JCOGOXRVBKLUDQ-WILDWDMESA-N. The full InChI is InChI=1S/C32H30ClN5O3/c1-31(28-8-6-21(33)18-35-28)40-27-4-2-3-25(29(27)41-31)37-12-10-32(11-13-37)16-23(32)30-36-24-7-5-20(17-34)15-26(24)38(30)19-22-9-14-39-22/h2-8,15,18,22-23H,9-14,16,19H2,1H3/t22-,23?,31?/m0/s1.

What are the key properties of 2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile?

2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 568.08 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 178060382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).