zinc;carbanide;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one)

C76H81ClN6O6Zn — CID 158287074

About zinc;carbanide;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one)

zinc;carbanide;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one) (PubChem CID 158287074) has the molecular formula C76H81ClN6O6Zn and a molecular weight of 1275.36 g/mol. Its IUPAC name is zinc;carbanide;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one).

Molecular Properties

• Compound Name: zinc;carbanide;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one)
• PubChem CID: 158287074
• Molecular Formula: C76H81ClN6O6Zn
• Molecular Weight: 1275.36 g/mol
• Exact Mass: 1272.52
• IUPAC Name: zinc;carbanide;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one)
• SMILES: Cc1ccc(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)cn1.Cc1ccc(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)cn1.O=C1c2cc(Cc3ccc(Cl)nc3)c3ccccc3c2CN1[C@H]1CCCC[C@@H]1O.[CH3-].[CH3-].[Zn+2]
• InChI: InChI=1S/2C25H26N2O2.C24H23ClN2O2.2CH3.Zn/c2*1-16-10-11-17(14-26-16)12-18-13-21-22(20-7-3-2-6-19(18)20)15-27(25(21)29)23-8-4-5-9-24(23)28;25-23-10-9-15(13-26-23)11-16-12-19-20(18-6-2-1-5-17(16)18)14-27(24(19)29)21-7-3-4-8-22(21)28;;;/h2*2-3,6-7,10-11,13-14,23-24,28H,4-5,8-9,12,15H2,1H3;1-2,5-6,9-10,12-13,21-22,28H,3-4,7-8,11,14H2;2*1H3;/q;;;2*-1;+2/t2*23-,24-;21-,22-;;;/m000.../s1
• InChIKey: GKXFKPPRENDGDF-HEDTYQHVSA-N
• XLogP: 14.42
• TPSA: 160.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1275.36
LogP ≤ 5	14.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc;carbanide;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one)?

The IUPAC name of zinc;carbanide;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one) (CID 158287074) is zinc;carbanide;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one).

What is the SMILES notation for zinc;carbanide;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one)?

The canonical SMILES for zinc;carbanide;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one) is Cc1ccc(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)cn1.Cc1ccc(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)cn1.O=C1c2cc(Cc3ccc(Cl)nc3)c3ccccc3c2CN1[C@H]1CCCC[C@@H]1O.[CH3-].[CH3-].[Zn+2].

What is the InChIKey of zinc;carbanide;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one)?

The InChIKey is GKXFKPPRENDGDF-HEDTYQHVSA-N. The full InChI is InChI=1S/2C25H26N2O2.C24H23ClN2O2.2CH3.Zn/c2*1-16-10-11-17(14-26-16)12-18-13-21-22(20-7-3-2-6-19(18)20)15-27(25(21)29)23-8-4-5-9-24(23)28;25-23-10-9-15(13-26-23)11-16-12-19-20(18-6-2-1-5-17(16)18)14-27(24(19)29)21-7-3-4-8-22(21)28;;;/h2*2-3,6-7,10-11,13-14,23-24,28H,4-5,8-9,12,15H2,1H3;1-2,5-6,9-10,12-13,21-22,28H,3-4,7-8,11,14H2;2*1H3;/q;;;2*-1;+2/t2*23-,24-;21-,22-;;;/m000.../s1.

What are the key properties of zinc;carbanide;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one)?

zinc;carbanide;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one) has a molecular weight of 1275.36 g/mol, XLogP of 14.42, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;carbanide;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one) is sourced from PubChem (CID 158287074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).