methyl 2-[[(4aR,7aS)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate

C34H36ClN5O6 — CID 175861128

About methyl 2-[[(4aR,7aS)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[(4aR,7aS)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 175861128) has the molecular formula C34H36ClN5O6 and a molecular weight of 646.14 g/mol. Its IUPAC name is methyl 2-[[(4aR,7aS)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(4aR,7aS)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 175861128
• Molecular Formula: C34H36ClN5O6
• Molecular Weight: 646.14 g/mol
• Exact Mass: 645.24
• IUPAC Name: methyl 2-[[(4aR,7aS)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CCN(c4cccc5c4O[C@](C)(c4ccc(Cl)cn4)O5)[C@H]4COC[C@H]43)n(C[C@@H]3CCCO3)c2c1
• InChI: InChI=1S/C34H36ClN5O6/c1-34(30-11-9-22(35)16-36-30)45-29-7-3-6-25(32(29)46-34)39-13-12-38(27-19-43-20-28(27)39)18-31-37-24-10-8-21(33(41)42-2)15-26(24)40(31)17-23-5-4-14-44-23/h3,6-11,15-16,23,27-28H,4-5,12-14,17-20H2,1-2H3/t23-,27+,28-,34+/m0/s1
• InChIKey: ANVPAVWYNGTCET-DDCZNVKOSA-N
• XLogP: 4.78
• TPSA: 100.41 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.14
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4aR,7aS)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[(4aR,7aS)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate (CID 175861128) is methyl 2-[[(4aR,7aS)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[(4aR,7aS)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[(4aR,7aS)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCN(c4cccc5c4O[C@](C)(c4ccc(Cl)cn4)O5)[C@H]4COC[C@H]43)n(C[C@@H]3CCCO3)c2c1.

What is the InChIKey of methyl 2-[[(4aR,7aS)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is ANVPAVWYNGTCET-DDCZNVKOSA-N. The full InChI is InChI=1S/C34H36ClN5O6/c1-34(30-11-9-22(35)16-36-30)45-29-7-3-6-25(32(29)46-34)39-13-12-38(27-19-43-20-28(27)39)18-31-37-24-10-8-21(33(41)42-2)15-26(24)40(31)17-23-5-4-14-44-23/h3,6-11,15-16,23,27-28H,4-5,12-14,17-20H2,1-2H3/t23-,27+,28-,34+/m0/s1.

What are the key properties of methyl 2-[[(4aR,7aS)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate?

methyl 2-[[(4aR,7aS)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 646.14 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(4aR,7aS)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 175861128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).