bis(2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);bis(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine);methane;bis(methyl 2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate)

C152H170F4N22O20 — CID 158147994

About bis(2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);bis(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine);methane;bis(methyl 2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate)

bis(2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);bis(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine);methane;bis(methyl 2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate) (PubChem CID 158147994) has the molecular formula C152H170F4N22O20 and a molecular weight of 2701.16 g/mol. Its IUPAC name is bis(2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);bis(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine);methane;bis(methyl 2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate).

Molecular Properties

• Compound Name: bis(2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);bis(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine);methane;bis(methyl 2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate)
• PubChem CID: 158147994
• Molecular Formula: C152H170F4N22O20
• Molecular Weight: 2701.16 g/mol
• Exact Mass: 2699.29
• IUPAC Name: bis(2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);bis(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine);methane;bis(methyl 2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate)
• SMILES: C.C.C.C.C1CN=C2NCCCN2C1.C1CN=C2NCCCN2C1.[C-]#[N+]c1ccc(C2(C)Oc3cccc(C4CCN(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)c3O2)c(F)c1.[C-]#[N+]c1ccc(C2(C)Oc3cccc(C4CCN(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)c3O2)c(F)c1.[C-]#[N+]c1ccc(C2(C)Oc3cccc(C4CCN(Cc5nc6ccc(C(=O)OC)cc6n5C[C@@H]5CCO5)CC4)c3O2)c(F)c1.[C-]#[N+]c1ccc(C2(C)Oc3cccc(C4CCN(Cc5nc6ccc(C(=O)OC)cc6n5C[C@@H]5CCO5)CC4)c3O2)c(F)c1
• InChI: InChI=1S/2C34H33FN4O5.2C33H31FN4O5.2C7H13N3.4CH4/c2*1-34(26-9-8-23(36-2)18-27(26)35)43-30-6-4-5-25(32(30)44-34)21-11-14-38(15-12-21)20-31-37-28-10-7-22(33(40)41-3)17-29(28)39(31)19-24-13-16-42-24;2*1-33(25-8-7-22(35-2)17-26(25)34)42-29-5-3-4-24(31(29)43-33)20-10-13-37(14-11-20)19-30-36-27-9-6-21(32(39)40)16-28(27)38(30)18-23-12-15-41-23;2*1-3-8-7-9-4-2-6-10(7)5-1;;;;/h2*4-10,17-18,21,24H,11-16,19-20H2,1,3H3;2*3-9,16-17,20,23H,10-15,18-19H2,1H3,(H,39,40);2*1-6H2,(H,8,9);4*1H4/t2*24-,34?;2*23-,33?;;;;;;/m0000....../s1
• InChIKey: FUTFETOJPNJKEM-LEEDHBFLSA-N
• XLogP: 27.75
• TPSA: 394.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 28
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2701.16
LogP ≤ 5	27.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);bis(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine);methane;bis(methyl 2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate)?

The IUPAC name of bis(2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);bis(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine);methane;bis(methyl 2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate) (CID 158147994) is bis(2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);bis(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine);methane;bis(methyl 2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate).

What is the SMILES notation for bis(2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);bis(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine);methane;bis(methyl 2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate)?

The canonical SMILES for bis(2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);bis(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine);methane;bis(methyl 2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate) is C.C.C.C.C1CN=C2NCCCN2C1.C1CN=C2NCCCN2C1.[C-]#[N+]c1ccc(C2(C)Oc3cccc(C4CCN(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)c3O2)c(F)c1.[C-]#[N+]c1ccc(C2(C)Oc3cccc(C4CCN(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)c3O2)c(F)c1.[C-]#[N+]c1ccc(C2(C)Oc3cccc(C4CCN(Cc5nc6ccc(C(=O)OC)cc6n5C[C@@H]5CCO5)CC4)c3O2)c(F)c1.[C-]#[N+]c1ccc(C2(C)Oc3cccc(C4CCN(Cc5nc6ccc(C(=O)OC)cc6n5C[C@@H]5CCO5)CC4)c3O2)c(F)c1.

What is the InChIKey of bis(2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);bis(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine);methane;bis(methyl 2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate)?

The InChIKey is FUTFETOJPNJKEM-LEEDHBFLSA-N. The full InChI is InChI=1S/2C34H33FN4O5.2C33H31FN4O5.2C7H13N3.4CH4/c2*1-34(26-9-8-23(36-2)18-27(26)35)43-30-6-4-5-25(32(30)44-34)21-11-14-38(15-12-21)20-31-37-28-10-7-22(33(40)41-3)17-29(28)39(31)19-24-13-16-42-24;2*1-33(25-8-7-22(35-2)17-26(25)34)42-29-5-3-4-24(31(29)43-33)20-10-13-37(14-11-20)19-30-36-27-9-6-21(32(39)40)16-28(27)38(30)18-23-12-15-41-23;2*1-3-8-7-9-4-2-6-10(7)5-1;;;;/h2*4-10,17-18,21,24H,11-16,19-20H2,1,3H3;2*3-9,16-17,20,23H,10-15,18-19H2,1H3,(H,39,40);2*1-6H2,(H,8,9);4*1H4/t2*24-,34?;2*23-,33?;;;;;;/m0000....../s1.

What are the key properties of bis(2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);bis(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine);methane;bis(methyl 2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate)?

bis(2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);bis(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine);methane;bis(methyl 2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate) has a molecular weight of 2701.16 g/mol, XLogP of 27.75, 28 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);bis(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine);methane;bis(methyl 2-[[4-[2-(2-fluoro-4-isocyanophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate) is sourced from PubChem (CID 158147994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).