ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]amino]piperazin-1-yl]acetate

C41H49Cl2N9O5 — CID 139912457

About ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]amino]piperazin-1-yl]acetate

ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]amino]piperazin-1-yl]acetate (PubChem CID 139912457) has the molecular formula C41H49Cl2N9O5 and a molecular weight of 818.81 g/mol. Its IUPAC name is ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]amino]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]amino]piperazin-1-yl]acetate
• PubChem CID: 139912457
• Molecular Formula: C41H49Cl2N9O5
• Molecular Weight: 818.81 g/mol
• Exact Mass: 817.32
• IUPAC Name: ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]amino]piperazin-1-yl]acetate
• SMILES: CCOC(=O)CN1CCN(NC(=O)C2(c3ccccc3)CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(-n5cnnn5)ccc4OC)C3)CC2)CC1
• InChI: InChI=1S/C41H49Cl2N9O5/c1-3-57-37(53)27-49-21-23-51(24-22-49)45-39(55)41(30-7-5-4-6-8-30)15-18-48(19-16-41)17-13-40(31-9-11-34(42)35(43)25-31)14-20-50(28-40)38(54)33-26-32(10-12-36(33)56-2)52-29-44-46-47-52/h4-12,25-26,29H,3,13-24,27-28H2,1-2H3,(H,45,55)
• InChIKey: GNVJSHASQYKKDZ-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 138.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.81
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]amino]piperazin-1-yl]acetate?

The IUPAC name of ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]amino]piperazin-1-yl]acetate (CID 139912457) is ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]amino]piperazin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]amino]piperazin-1-yl]acetate?

The canonical SMILES for ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]amino]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(NC(=O)C2(c3ccccc3)CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(-n5cnnn5)ccc4OC)C3)CC2)CC1.

What is the InChIKey of ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]amino]piperazin-1-yl]acetate?

The InChIKey is GNVJSHASQYKKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49Cl2N9O5/c1-3-57-37(53)27-49-21-23-51(24-22-49)45-39(55)41(30-7-5-4-6-8-30)15-18-48(19-16-41)17-13-40(31-9-11-34(42)35(43)25-31)14-20-50(28-40)38(54)33-26-32(10-12-36(33)56-2)52-29-44-46-47-52/h4-12,25-26,29H,3,13-24,27-28H2,1-2H3,(H,45,55).

What are the key properties of ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]amino]piperazin-1-yl]acetate?

ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]amino]piperazin-1-yl]acetate has a molecular weight of 818.81 g/mol, XLogP of 4.40, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]amino]piperazin-1-yl]acetate is sourced from PubChem (CID 139912457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).