benzyl 3-[6-[[1-(cyclopentanecarbonyl)-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]piperidin-4-yl]methyl]-4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]-4-methylpiperidine-1-carboxylate

C70H71F3N12O6+2 — CID 123693581

About benzyl 3-[6-[[1-(cyclopentanecarbonyl)-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]piperidin-4-yl]methyl]-4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]-4-methylpiperidine-1-carboxylate

benzyl 3-[6-[[1-(cyclopentanecarbonyl)-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]piperidin-4-yl]methyl]-4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]-4-methylpiperidine-1-carboxylate (PubChem CID 123693581) has the molecular formula C70H71F3N12O6+2 and a molecular weight of 1233.41 g/mol. Its IUPAC name is benzyl 3-[6-[[1-(cyclopentanecarbonyl)-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]piperidin-4-yl]methyl]-4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[6-[[1-(cyclopentanecarbonyl)-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]piperidin-4-yl]methyl]-4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]-4-methylpiperidine-1-carboxylate
• PubChem CID: 123693581
• Molecular Formula: C70H71F3N12O6+2
• Molecular Weight: 1233.41 g/mol
• Exact Mass: 1232.56
• IUPAC Name: benzyl 3-[6-[[1-(cyclopentanecarbonyl)-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]piperidin-4-yl]methyl]-4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]-4-methylpiperidine-1-carboxylate
• SMILES: CC1CCN(C(=O)OCc2ccccc2)CC1n1ccc(=O)c2c[n+](CC3CCN(C(=O)C4CCCC4)CC3n3ccc(=O)c4c[n+](CC5CCN(Cc6ccccc6C(F)(F)F)CC5n5ccc(=O)c6cnc7[nH]ccc7c65)c5[nH]ccc5c43)c3[nH]ccc3c21
• InChI: InChI=1S/C70H69F3N12O6/c1-43-18-28-80(69(90)91-42-44-9-3-2-4-10-44)40-56(43)83-30-22-60(87)53-37-82(66-50(63(53)83)16-25-75-66)36-48-20-29-79(68(89)45-11-5-6-12-45)41-58(48)85-32-23-61(88)54-38-81(67-51(64(54)85)17-26-76-67)35-47-19-27-78(34-46-13-7-8-14-55(46)70(71,72)73)39-57(47)84-31-21-59(86)52-33-77-65-49(62(52)84)15-24-74-65/h2-4,7-10,13-17,21-26,30-33,37-38,43,45,47-48,56-58H,5-6,11-12,18-20,27-29,34-36,39-42H2,1H3,(H,74,77,86)/p+2
• InChIKey: LBBIRFATTVKXJL-UHFFFAOYSA-P
• XLogP: 10.33
• TPSA: 187.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.41
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[6-[[1-(cyclopentanecarbonyl)-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]piperidin-4-yl]methyl]-4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]-4-methylpiperidine-1-carboxylate?

The IUPAC name of benzyl 3-[6-[[1-(cyclopentanecarbonyl)-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]piperidin-4-yl]methyl]-4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]-4-methylpiperidine-1-carboxylate (CID 123693581) is benzyl 3-[6-[[1-(cyclopentanecarbonyl)-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]piperidin-4-yl]methyl]-4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]-4-methylpiperidine-1-carboxylate.

What is the SMILES notation for benzyl 3-[6-[[1-(cyclopentanecarbonyl)-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]piperidin-4-yl]methyl]-4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]-4-methylpiperidine-1-carboxylate?

The canonical SMILES for benzyl 3-[6-[[1-(cyclopentanecarbonyl)-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]piperidin-4-yl]methyl]-4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]-4-methylpiperidine-1-carboxylate is CC1CCN(C(=O)OCc2ccccc2)CC1n1ccc(=O)c2c[n+](CC3CCN(C(=O)C4CCCC4)CC3n3ccc(=O)c4c[n+](CC5CCN(Cc6ccccc6C(F)(F)F)CC5n5ccc(=O)c6cnc7[nH]ccc7c65)c5[nH]ccc5c43)c3[nH]ccc3c21.

What is the InChIKey of benzyl 3-[6-[[1-(cyclopentanecarbonyl)-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]piperidin-4-yl]methyl]-4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]-4-methylpiperidine-1-carboxylate?

The InChIKey is LBBIRFATTVKXJL-UHFFFAOYSA-P. The full InChI is InChI=1S/C70H69F3N12O6/c1-43-18-28-80(69(90)91-42-44-9-3-2-4-10-44)40-56(43)83-30-22-60(87)53-37-82(66-50(63(53)83)16-25-75-66)36-48-20-29-79(68(89)45-11-5-6-12-45)41-58(48)85-32-23-61(88)54-38-81(67-51(64(54)85)17-26-76-67)35-47-19-27-78(34-46-13-7-8-14-55(46)70(71,72)73)39-57(47)84-31-21-59(86)52-33-77-65-49(62(52)84)15-24-74-65/h2-4,7-10,13-17,21-26,30-33,37-38,43,45,47-48,56-58H,5-6,11-12,18-20,27-29,34-36,39-42H2,1H3,(H,74,77,86)/p+2.

What are the key properties of benzyl 3-[6-[[1-(cyclopentanecarbonyl)-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]piperidin-4-yl]methyl]-4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]-4-methylpiperidine-1-carboxylate?

benzyl 3-[6-[[1-(cyclopentanecarbonyl)-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]piperidin-4-yl]methyl]-4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]-4-methylpiperidine-1-carboxylate has a molecular weight of 1233.41 g/mol, XLogP of 10.33, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[6-[[1-(cyclopentanecarbonyl)-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]piperidin-4-yl]methyl]-4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 123693581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).