tert-butyl 4-[[[(1R,3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate

C32H37Cl2N5O2 — CID 11238718

About tert-butyl 4-[[[(1R,3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[(1R,3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 11238718) has the molecular formula C32H37Cl2N5O2 and a molecular weight of 594.59 g/mol. Its IUPAC name is tert-butyl 4-[[[(1R,3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[(1R,3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
• PubChem CID: 11238718
• Molecular Formula: C32H37Cl2N5O2
• Molecular Weight: 594.59 g/mol
• Exact Mass: 593.23
• IUPAC Name: tert-butyl 4-[[[(1R,3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CN(c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1
• InChI: InChI=1S/C32H37Cl2N5O2/c1-31(2,3)41-30(40)38-11-8-20(9-12-38)19-39(29-36-27-15-25(33)26(34)16-28(27)37-29)24-7-10-32(17-23(32)14-24)22-6-4-5-21(13-22)18-35/h4-6,13,15-16,20,23-24H,7-12,14,17,19H2,1-3H3,(H,36,37)/t23-,24+,32+/m0/s1
• InChIKey: RNTDLVRHEPCKPP-JOUUIMRQSA-N
• XLogP: 7.71
• TPSA: 85.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.59
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(1R,3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[(1R,3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate (CID 11238718) is tert-butyl 4-[[[(1R,3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[(1R,3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[(1R,3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN(c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1.

What is the InChIKey of tert-butyl 4-[[[(1R,3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate?

The InChIKey is RNTDLVRHEPCKPP-JOUUIMRQSA-N. The full InChI is InChI=1S/C32H37Cl2N5O2/c1-31(2,3)41-30(40)38-11-8-20(9-12-38)19-39(29-36-27-15-25(33)26(34)16-28(27)37-29)24-7-10-32(17-23(32)14-24)22-6-4-5-21(13-22)18-35/h4-6,13,15-16,20,23-24H,7-12,14,17,19H2,1-3H3,(H,36,37)/t23-,24+,32+/m0/s1.

What are the key properties of tert-butyl 4-[[[(1R,3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[[(1R,3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 594.59 g/mol, XLogP of 7.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[(1R,3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 11238718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).