[(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone

C37H43Cl2N9O3 — CID 54077960

About [(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone

[(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone (PubChem CID 54077960) has the molecular formula C37H43Cl2N9O3 and a molecular weight of 732.72 g/mol. Its IUPAC name is [(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone
• PubChem CID: 54077960
• Molecular Formula: C37H43Cl2N9O3
• Molecular Weight: 732.72 g/mol
• Exact Mass: 731.29
• IUPAC Name: [(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone
• SMILES: CCOCCn1c(NC2CCN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(-n5cnnn5)ccc4OC)C3)CC2)nc2ccccc21
• InChI: InChI=1S/C37H43Cl2N9O3/c1-3-51-21-20-47-33-7-5-4-6-32(33)42-36(47)41-27-12-16-45(17-13-27)18-14-37(26-8-10-30(38)31(39)22-26)15-19-46(24-37)35(49)29-23-28(9-11-34(29)50-2)48-25-40-43-44-48/h4-11,22-23,25,27H,3,12-21,24H2,1-2H3,(H,41,42)/t37-/m0/s1
• InChIKey: MLARYAQVMAAVHN-QNGWXLTQSA-N
• XLogP: 6.11
• TPSA: 115.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.72
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone?

The IUPAC name of [(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone (CID 54077960) is [(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone.

What is the SMILES notation for [(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone?

The canonical SMILES for [(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone is CCOCCn1c(NC2CCN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(-n5cnnn5)ccc4OC)C3)CC2)nc2ccccc21.

What is the InChIKey of [(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone?

The InChIKey is MLARYAQVMAAVHN-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H43Cl2N9O3/c1-3-51-21-20-47-33-7-5-4-6-32(33)42-36(47)41-27-12-16-45(17-13-27)18-14-37(26-8-10-30(38)31(39)22-26)15-19-46(24-37)35(49)29-23-28(9-11-34(29)50-2)48-25-40-43-44-48/h4-11,22-23,25,27H,3,12-21,24H2,1-2H3,(H,41,42)/t37-/m0/s1.

What are the key properties of [(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone?

[(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone has a molecular weight of 732.72 g/mol, XLogP of 6.11, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 54077960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).