3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-[(1-methylcyclopropyl)methyl]-1H-indazole;3-[6-(4-hydroxypiperidin-1-yl)-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H59N9O5 — CID 171080308

About 3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-[(1-methylcyclopropyl)methyl]-1H-indazole;3-[6-(4-hydroxypiperidin-1-yl)-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-[(1-methylcyclopropyl)methyl]-1H-indazole;3-[6-(4-hydroxypiperidin-1-yl)-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171080308) has the molecular formula C46H59N9O5 and a molecular weight of 818.04 g/mol. Its IUPAC name is 3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-[(1-methylcyclopropyl)methyl]-1H-indazole;3-[6-(4-hydroxypiperidin-1-yl)-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-[(1-methylcyclopropyl)methyl]-1H-indazole;3-[6-(4-hydroxypiperidin-1-yl)-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171080308
• Molecular Formula: C46H59N9O5
• Molecular Weight: 818.04 g/mol
• Exact Mass: 817.46
• IUPAC Name: 3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-[(1-methylcyclopropyl)methyl]-1H-indazole;3-[6-(4-hydroxypiperidin-1-yl)-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1(Cc2ccc3[nH]nc(-c4cc(N5CCN(CC6CCCCC6)CC5)ncn4)c3c2)CC1.COc1c(N2CCC(O)CC2)ccc2c1CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C27H36N6.C19H23N3O5/c1-27(9-10-27)17-21-7-8-23-22(15-21)26(31-30-23)24-16-25(29-19-28-24)33-13-11-32(12-14-33)18-20-5-3-2-4-6-20;1-27-17-13-10-22(15-4-5-16(24)20-18(15)25)19(26)12(13)2-3-14(17)21-8-6-11(23)7-9-21/h7-8,15-16,19-20H,2-6,9-14,17-18H2,1H3,(H,30,31);2-3,11,15,23H,4-10H2,1H3,(H,20,24,25)
• InChIKey: WLRFHVJMONMOEO-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 160.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.04
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-[(1-methylcyclopropyl)methyl]-1H-indazole;3-[6-(4-hydroxypiperidin-1-yl)-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-[(1-methylcyclopropyl)methyl]-1H-indazole;3-[6-(4-hydroxypiperidin-1-yl)-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171080308) is 3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-[(1-methylcyclopropyl)methyl]-1H-indazole;3-[6-(4-hydroxypiperidin-1-yl)-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-[(1-methylcyclopropyl)methyl]-1H-indazole;3-[6-(4-hydroxypiperidin-1-yl)-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-[(1-methylcyclopropyl)methyl]-1H-indazole;3-[6-(4-hydroxypiperidin-1-yl)-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(Cc2ccc3[nH]nc(-c4cc(N5CCN(CC6CCCCC6)CC5)ncn4)c3c2)CC1.COc1c(N2CCC(O)CC2)ccc2c1CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-[(1-methylcyclopropyl)methyl]-1H-indazole;3-[6-(4-hydroxypiperidin-1-yl)-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is WLRFHVJMONMOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6.C19H23N3O5/c1-27(9-10-27)17-21-7-8-23-22(15-21)26(31-30-23)24-16-25(29-19-28-24)33-13-11-32(12-14-33)18-20-5-3-2-4-6-20;1-27-17-13-10-22(15-4-5-16(24)20-18(15)25)19(26)12(13)2-3-14(17)21-8-6-11(23)7-9-21/h7-8,15-16,19-20H,2-6,9-14,17-18H2,1H3,(H,30,31);2-3,11,15,23H,4-10H2,1H3,(H,20,24,25).

What are the key properties of 3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-[(1-methylcyclopropyl)methyl]-1H-indazole;3-[6-(4-hydroxypiperidin-1-yl)-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-[(1-methylcyclopropyl)methyl]-1H-indazole;3-[6-(4-hydroxypiperidin-1-yl)-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 818.04 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidin-4-yl]-5-[(1-methylcyclopropyl)methyl]-1H-indazole;3-[6-(4-hydroxypiperidin-1-yl)-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171080308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).