methyl 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]-7-chloro-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylate

C34H33Cl2N7O5 — CID 176835717

IUPACmethyl 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]-7-chloro-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2nc(CN3CCN(c4cccc5c4O[C@@](C)(c4ccc(Cl)cn4)O5)[C@@H]4COC[C@@H]43)n(CCn3cccn3)c2c1
InChIInChI=1S/C34H33Cl2N7O5/c1-34(29-8-7-22(35)17-37-29)47-28-6-3-5-24(32(28)48-34)42-13-11-40(26-19-46-20-27(26)42)18-30-39-31-23(36)15-21(33(44)45-2)16-25(31)43(30)14-12-41-10-4-9-38-41/h3-10,15-17,26-27H,11-14,18-20H2,1-2H3/t26-,27+,34-/m0/s1
InChIKeyAVJRKYZGFYQKDV-MZXMJASYSA-N
MW690.59 g/mol
LogP5.16
Rot. Bonds8

About methyl 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]-7-chloro-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylate

methyl 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]-7-chloro-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylate (PubChem CID 176835717) has the molecular formula C34H33Cl2N7O5 and a molecular weight of 690.59 g/mol. Its IUPAC name is methyl 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]-7-chloro-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 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]-7-chloro-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylate
PubChem CID176835717
Molecular FormulaC34H33Cl2N7O5
Molecular Weight690.59 g/mol
Exact Mass689.19
IUPAC Namemethyl 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]-7-chloro-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2nc(CN3CCN(c4cccc5c4O[C@@](C)(c4ccc(Cl)cn4)O5)[C@@H]4COC[C@@H]43)n(CCn3cccn3)c2c1
InChIInChI=1S/C34H33Cl2N7O5/c1-34(29-8-7-22(35)17-37-29)47-28-6-3-5-24(32(28)48-34)42-13-11-40(26-19-46-20-27(26)42)18-30-39-31-23(36)15-21(33(44)45-2)16-25(31)43(30)14-12-41-10-4-9-38-41/h3-10,15-17,26-27H,11-14,18-20H2,1-2H3/t26-,27+,34-/m0/s1
InChIKeyAVJRKYZGFYQKDV-MZXMJASYSA-N
XLogP5.16
TPSA109.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.59
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze methyl 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]-7-chloro-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]-7-chloro-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 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]-7-chloro-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylate (CID 176835717) is methyl 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]-7-chloro-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 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]-7-chloro-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 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]-7-chloro-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylate is COC(=O)c1cc(Cl)c2nc(CN3CCN(c4cccc5c4O[C@@](C)(c4ccc(Cl)cn4)O5)[C@@H]4COC[C@@H]43)n(CCn3cccn3)c2c1.
What is the InChIKey of methyl 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]-7-chloro-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylate?
The InChIKey is AVJRKYZGFYQKDV-MZXMJASYSA-N. The full InChI is InChI=1S/C34H33Cl2N7O5/c1-34(29-8-7-22(35)17-37-29)47-28-6-3-5-24(32(28)48-34)42-13-11-40(26-19-46-20-27(26)42)18-30-39-31-23(36)15-21(33(44)45-2)16-25(31)43(30)14-12-41-10-4-9-38-41/h3-10,15-17,26-27H,11-14,18-20H2,1-2H3/t26-,27+,34-/m0/s1.
What are the key properties of methyl 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]-7-chloro-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylate?
methyl 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]-7-chloro-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylate has a molecular weight of 690.59 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]-7-chloro-3-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 176835717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).