[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]acetyl]amino]-4-methoxybenzoate

C34H38Cl2F2N4O7 — CID 90186834

About [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]acetyl]amino]-4-methoxybenzoate

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]acetyl]amino]-4-methoxybenzoate (PubChem CID 90186834) has the molecular formula C34H38Cl2F2N4O7 and a molecular weight of 723.60 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]acetyl]amino]-4-methoxybenzoate.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]acetyl]amino]-4-methoxybenzoate
• PubChem CID: 90186834
• Molecular Formula: C34H38Cl2F2N4O7
• Molecular Weight: 723.60 g/mol
• Exact Mass: 722.21
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]acetyl]amino]-4-methoxybenzoate
• SMILES: COc1ccc(C(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1NC(=O)CN1C[C@@H](C)NC[C@@H]1C
• InChI: InChI=1S/C34H38Cl2F2N4O7/c1-19-14-41(20(2)13-39-19)17-32(43)40-27-10-23(7-8-28(27)46-3)33(44)48-30(12-24-25(35)15-42(45)16-26(24)36)22-6-9-29(49-34(37)38)31(11-22)47-18-21-4-5-21/h6-11,15-16,19-21,30,34,39H,4-5,12-14,17-18H2,1-3H3,(H,40,43)/t19-,20+,30?/m1/s1
• InChIKey: QMFHTSHVEIQZGD-PGJZWCTDSA-N
• XLogP: 5.79
• TPSA: 125.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.60
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]acetyl]amino]-4-methoxybenzoate?

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]acetyl]amino]-4-methoxybenzoate (CID 90186834) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]acetyl]amino]-4-methoxybenzoate.

What is the SMILES notation for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]acetyl]amino]-4-methoxybenzoate?

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]acetyl]amino]-4-methoxybenzoate is COc1ccc(C(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1NC(=O)CN1C[C@@H](C)NC[C@@H]1C.

What is the InChIKey of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]acetyl]amino]-4-methoxybenzoate?

The InChIKey is QMFHTSHVEIQZGD-PGJZWCTDSA-N. The full InChI is InChI=1S/C34H38Cl2F2N4O7/c1-19-14-41(20(2)13-39-19)17-32(43)40-27-10-23(7-8-28(27)46-3)33(44)48-30(12-24-25(35)15-42(45)16-26(24)36)22-6-9-29(49-34(37)38)31(11-22)47-18-21-4-5-21/h6-11,15-16,19-21,30,34,39H,4-5,12-14,17-18H2,1-3H3,(H,40,43)/t19-,20+,30?/m1/s1.

What are the key properties of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]acetyl]amino]-4-methoxybenzoate?

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]acetyl]amino]-4-methoxybenzoate has a molecular weight of 723.60 g/mol, XLogP of 5.79, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]acetyl]amino]-4-methoxybenzoate is sourced from PubChem (CID 90186834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).