2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[6-[6-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole

C42H46N6 — CID 90385530

About 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[6-[6-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole

2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[6-[6-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole (PubChem CID 90385530) has the molecular formula C42H46N6 and a molecular weight of 634.87 g/mol. Its IUPAC name is 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[6-[6-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[6-[6-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole
• PubChem CID: 90385530
• Molecular Formula: C42H46N6
• Molecular Weight: 634.87 g/mol
• Exact Mass: 634.38
• IUPAC Name: 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[6-[6-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole
• SMILES: C[C@@H]1CN[C@H](c2ncc(-c3ccc(-c4ccc(-c5ccc6nc([C@@H]7C[C@H](C)CN7)[nH]c6c5)c5c4C4CCC5C4)c4c3CC3CCC43)[nH]2)C1
• InChI: InChI=1S/C42H46N6/c1-21-13-35(43-18-21)41-45-20-37(48-41)29-9-11-31(40-28-7-5-23(28)16-32(29)40)30-10-8-27(38-25-3-4-26(15-25)39(30)38)24-6-12-33-34(17-24)47-42(46-33)36-14-22(2)19-44-36/h6,8-12,17,20-23,25-26,28,35-36,43-44H,3-5,7,13-16,18-19H2,1-2H3,(H,45,48)(H,46,47)/t21-,22-,23?,25?,26?,28?,35-,36-/m0/s1
• InChIKey: VMQYCEWFUNNNCK-RTLNVBEOSA-N
• XLogP: 9.04
• TPSA: 81.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.87
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[6-[6-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole?

The IUPAC name of 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[6-[6-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole (CID 90385530) is 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[6-[6-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole.

What is the SMILES notation for 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[6-[6-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole?

The canonical SMILES for 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[6-[6-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole is C[C@@H]1CN[C@H](c2ncc(-c3ccc(-c4ccc(-c5ccc6nc([C@@H]7C[C@H](C)CN7)[nH]c6c5)c5c4C4CCC5C4)c4c3CC3CCC43)[nH]2)C1.

What is the InChIKey of 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[6-[6-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole?

The InChIKey is VMQYCEWFUNNNCK-RTLNVBEOSA-N. The full InChI is InChI=1S/C42H46N6/c1-21-13-35(43-18-21)41-45-20-37(48-41)29-9-11-31(40-28-7-5-23(28)16-32(29)40)30-10-8-27(38-25-3-4-26(15-25)39(30)38)24-6-12-33-34(17-24)47-42(46-33)36-14-22(2)19-44-36/h6,8-12,17,20-23,25-26,28,35-36,43-44H,3-5,7,13-16,18-19H2,1-2H3,(H,45,48)(H,46,47)/t21-,22-,23?,25?,26?,28?,35-,36-/m0/s1.

What are the key properties of 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[6-[6-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole?

2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[6-[6-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole has a molecular weight of 634.87 g/mol, XLogP of 9.04, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[6-[6-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole is sourced from PubChem (CID 90385530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).