2-[[(4aS,7aR)-4-[(2S)-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]-4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]indole-6-carboxylic acid

C34H35ClN4O7 — CID 176838141

About 2-[[(4aS,7aR)-4-[(2S)-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]-4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]indole-6-carboxylic acid

2-[[(4aS,7aR)-4-[(2S)-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]-4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]indole-6-carboxylic acid (PubChem CID 176838141) has the molecular formula C34H35ClN4O7 and a molecular weight of 647.13 g/mol. Its IUPAC name is 2-[[(4aS,7aR)-4-[(2S)-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]-4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]indole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(4aS,7aR)-4-[(2S)-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]-4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]indole-6-carboxylic acid
• PubChem CID: 176838141
• Molecular Formula: C34H35ClN4O7
• Molecular Weight: 647.13 g/mol
• Exact Mass: 646.22
• IUPAC Name: 2-[[(4aS,7aR)-4-[(2S)-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]-4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]indole-6-carboxylic acid
• SMILES: COc1cc(C(=O)O)cc2c1cc(CN1CCN(c3cccc4c3O[C@@](C)(c3ccc(Cl)cn3)O4)[C@@H]3COC[C@@H]31)n2C[C@@H]1CCO1
• InChI: InChI=1S/C34H35ClN4O7/c1-34(31-7-6-21(35)15-36-31)45-29-5-3-4-25(32(29)46-34)38-10-9-37(27-18-43-19-28(27)38)16-22-14-24-26(39(22)17-23-8-11-44-23)12-20(33(40)41)13-30(24)42-2/h3-7,12-15,23,27-28H,8-11,16-19H2,1-2H3,(H,40,41)/t23-,27-,28+,34-/m0/s1
• InChIKey: FYFXSNUSWODLEV-YJQLLJCJSA-N
• XLogP: 4.92
• TPSA: 107.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.13
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,7aR)-4-[(2S)-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]-4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]indole-6-carboxylic acid?

The IUPAC name of 2-[[(4aS,7aR)-4-[(2S)-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]-4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]indole-6-carboxylic acid (CID 176838141) is 2-[[(4aS,7aR)-4-[(2S)-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]-4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]indole-6-carboxylic acid.

What is the SMILES notation for 2-[[(4aS,7aR)-4-[(2S)-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]-4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]indole-6-carboxylic acid?

The canonical SMILES for 2-[[(4aS,7aR)-4-[(2S)-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]-4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]indole-6-carboxylic acid is COc1cc(C(=O)O)cc2c1cc(CN1CCN(c3cccc4c3O[C@@](C)(c3ccc(Cl)cn3)O4)[C@@H]3COC[C@@H]31)n2C[C@@H]1CCO1.

What is the InChIKey of 2-[[(4aS,7aR)-4-[(2S)-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]-4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]indole-6-carboxylic acid?

The InChIKey is FYFXSNUSWODLEV-YJQLLJCJSA-N. The full InChI is InChI=1S/C34H35ClN4O7/c1-34(31-7-6-21(35)15-36-31)45-29-5-3-4-25(32(29)46-34)38-10-9-37(27-18-43-19-28(27)38)16-22-14-24-26(39(22)17-23-8-11-44-23)12-20(33(40)41)13-30(24)42-2/h3-7,12-15,23,27-28H,8-11,16-19H2,1-2H3,(H,40,41)/t23-,27-,28+,34-/m0/s1.

What are the key properties of 2-[[(4aS,7aR)-4-[(2S)-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]-4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]indole-6-carboxylic acid?

2-[[(4aS,7aR)-4-[(2S)-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]-4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]indole-6-carboxylic acid has a molecular weight of 647.13 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4aS,7aR)-4-[(2S)-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]-4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]indole-6-carboxylic acid is sourced from PubChem (CID 176838141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).