bis([4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone);[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone

C72H83Cl2N11O4S — CID 87494192

About bis([4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone);[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone

bis([4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone);[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone (PubChem CID 87494192) has the molecular formula C72H83Cl2N11O4S and a molecular weight of 1269.50 g/mol. Its IUPAC name is bis([4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone);[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone.

Molecular Properties

• Compound Name: bis([4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone);[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone
• PubChem CID: 87494192
• Molecular Formula: C72H83Cl2N11O4S
• Molecular Weight: 1269.50 g/mol
• Exact Mass: 1267.57
• IUPAC Name: bis([4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone);[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone
• SMILES: C[C@@H]1CCCN1C[C@@H]1CCCN1C(=O)c1ccc(-c2ccc(C(=O)N3CCCC3)s2)cc1.O=C(c1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1)N1CCCC1CN1CCCC1.O=C(c1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1)N1CCCC1CN1CCCC1
• InChI: InChI=1S/C26H33N3O2S.2C23H25ClN4O/c1-19-6-4-16-28(19)18-22-7-5-17-29(22)25(30)21-10-8-20(9-11-21)23-12-13-24(32-23)26(31)27-14-2-3-15-27;2*24-18-9-10-20-21(14-18)26-22(25-20)16-5-7-17(8-6-16)23(29)28-13-3-4-19(28)15-27-11-1-2-12-27/h8-13,19,22H,2-7,14-18H2,1H3;2*5-10,14,19H,1-4,11-13,15H2,(H,25,26)/t19-,22+;;/m1../s1
• InChIKey: HVXAAMNBEQECHZ-GOOHIXEASA-N
• XLogP: 13.91
• TPSA: 148.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1269.50
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of bis([4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone);[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone?

The IUPAC name of bis([4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone);[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone (CID 87494192) is bis([4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone);[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone.

What is the SMILES notation for bis([4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone);[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone?

The canonical SMILES for bis([4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone);[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone is C[C@@H]1CCCN1C[C@@H]1CCCN1C(=O)c1ccc(-c2ccc(C(=O)N3CCCC3)s2)cc1.O=C(c1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1)N1CCCC1CN1CCCC1.O=C(c1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1)N1CCCC1CN1CCCC1.

What is the InChIKey of bis([4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone);[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone?

The InChIKey is HVXAAMNBEQECHZ-GOOHIXEASA-N. The full InChI is InChI=1S/C26H33N3O2S.2C23H25ClN4O/c1-19-6-4-16-28(19)18-22-7-5-17-29(22)25(30)21-10-8-20(9-11-21)23-12-13-24(32-23)26(31)27-14-2-3-15-27;2*24-18-9-10-20-21(14-18)26-22(25-20)16-5-7-17(8-6-16)23(29)28-13-3-4-19(28)15-27-11-1-2-12-27/h8-13,19,22H,2-7,14-18H2,1H3;2*5-10,14,19H,1-4,11-13,15H2,(H,25,26)/t19-,22+;;/m1../s1.

What are the key properties of bis([4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone);[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone?

bis([4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone);[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone has a molecular weight of 1269.50 g/mol, XLogP of 13.91, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis([4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone);[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone is sourced from PubChem (CID 87494192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).