tert-butyl 4-(3,4-dichlorophenyl)-4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-1-carboxylate

C34H44Cl2N4O2 — CID 25131900

About tert-butyl 4-(3,4-dichlorophenyl)-4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-1-carboxylate

tert-butyl 4-(3,4-dichlorophenyl)-4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-1-carboxylate (PubChem CID 25131900) has the molecular formula C34H44Cl2N4O2 and a molecular weight of 611.66 g/mol. Its IUPAC name is tert-butyl 4-(3,4-dichlorophenyl)-4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(3,4-dichlorophenyl)-4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-1-carboxylate
• PubChem CID: 25131900
• Molecular Formula: C34H44Cl2N4O2
• Molecular Weight: 611.66 g/mol
• Exact Mass: 610.28
• IUPAC Name: tert-butyl 4-(3,4-dichlorophenyl)-4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-1-carboxylate
• SMILES: Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCCC1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C34H44Cl2N4O2/c1-23-37-30-8-5-6-9-31(30)40(23)27-21-25-11-12-26(22-27)39(25)17-7-14-34(24-10-13-28(35)29(36)20-24)15-18-38(19-16-34)32(41)42-33(2,3)4/h5-6,8-10,13,20,25-27H,7,11-12,14-19,21-22H2,1-4H3/t25-,26+,27?
• InChIKey: FIRZNJXYNWMNLA-ZVBBVAIHSA-N
• XLogP: 8.57
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.66
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,4-dichlorophenyl)-4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-(3,4-dichlorophenyl)-4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-1-carboxylate (CID 25131900) is tert-butyl 4-(3,4-dichlorophenyl)-4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(3,4-dichlorophenyl)-4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-(3,4-dichlorophenyl)-4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-1-carboxylate is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCCC1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-(3,4-dichlorophenyl)-4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-1-carboxylate?

The InChIKey is FIRZNJXYNWMNLA-ZVBBVAIHSA-N. The full InChI is InChI=1S/C34H44Cl2N4O2/c1-23-37-30-8-5-6-9-31(30)40(23)27-21-25-11-12-26(22-27)39(25)17-7-14-34(24-10-13-28(35)29(36)20-24)15-18-38(19-16-34)32(41)42-33(2,3)4/h5-6,8-10,13,20,25-27H,7,11-12,14-19,21-22H2,1-4H3/t25-,26+,27?.

What are the key properties of tert-butyl 4-(3,4-dichlorophenyl)-4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-1-carboxylate?

tert-butyl 4-(3,4-dichlorophenyl)-4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-1-carboxylate has a molecular weight of 611.66 g/mol, XLogP of 8.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(3,4-dichlorophenyl)-4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 25131900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).