5-[8-[4-(4-butan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide

C92H98N18O6 — CID 158161884

About 5-[8-[4-(4-butan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide

5-[8-[4-(4-butan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 158161884) has the molecular formula C92H98N18O6 and a molecular weight of 1551.92 g/mol. Its IUPAC name is 5-[8-[4-(4-butan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 5-[8-[4-(4-butan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide
• PubChem CID: 158161884
• Molecular Formula: C92H98N18O6
• Molecular Weight: 1551.92 g/mol
• Exact Mass: 1550.79
• IUPAC Name: 5-[8-[4-(4-butan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide
• SMILES: CC1CCN(C2CCN(C(=O)c3ccc(Nc4ccc(-c5ccc6c(c5)CNC6=O)n5ccnc45)cc3)CC2)CC1.CCC(C)N1CCN(C(=O)c2ccc(Nc3ccc(-c4ccc5c(c4)CNC5=O)n4ccnc34)cc2)CC1.O=C(NCCCN1CCCC1)c1ccc(Nc2ccc(-c3ccc4c(c3)CNC4=O)n3ccnc23)cc1
• InChI: InChI=1S/C33H36N6O2.C30H32N6O2.C29H30N6O2/c1-22-10-15-37(16-11-22)27-12-17-38(18-13-27)33(41)23-2-5-26(6-3-23)36-29-8-9-30(39-19-14-34-31(29)39)24-4-7-28-25(20-24)21-35-32(28)40;1-3-20(2)34-14-16-35(17-15-34)30(38)21-4-7-24(8-5-21)33-26-10-11-27(36-13-12-31-28(26)36)22-6-9-25-23(18-22)19-32-29(25)37;36-28(31-12-3-16-34-14-1-2-15-34)20-4-7-23(8-5-20)33-25-10-11-26(35-17-13-30-27(25)35)21-6-9-24-22(18-21)19-32-29(24)37/h2-9,14,19-20,22,27,36H,10-13,15-18,21H2,1H3,(H,35,40);4-13,18,20,33H,3,14-17,19H2,1-2H3,(H,32,37);4-11,13,17-18,33H,1-3,12,14-16,19H2,(H,31,36)(H,32,37)
• InChIKey: FWJHRNROZIGEKC-UHFFFAOYSA-N
• XLogP: 14.07
• TPSA: 254.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1551.92
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[8-[4-(4-butan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide?

The IUPAC name of 5-[8-[4-(4-butan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide (CID 158161884) is 5-[8-[4-(4-butan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

What is the SMILES notation for 5-[8-[4-(4-butan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide?

The canonical SMILES for 5-[8-[4-(4-butan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide is CC1CCN(C2CCN(C(=O)c3ccc(Nc4ccc(-c5ccc6c(c5)CNC6=O)n5ccnc45)cc3)CC2)CC1.CCC(C)N1CCN(C(=O)c2ccc(Nc3ccc(-c4ccc5c(c4)CNC5=O)n4ccnc34)cc2)CC1.O=C(NCCCN1CCCC1)c1ccc(Nc2ccc(-c3ccc4c(c3)CNC4=O)n3ccnc23)cc1.

What is the InChIKey of 5-[8-[4-(4-butan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide?

The InChIKey is FWJHRNROZIGEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O2.C30H32N6O2.C29H30N6O2/c1-22-10-15-37(16-11-22)27-12-17-38(18-13-27)33(41)23-2-5-26(6-3-23)36-29-8-9-30(39-19-14-34-31(29)39)24-4-7-28-25(20-24)21-35-32(28)40;1-3-20(2)34-14-16-35(17-15-34)30(38)21-4-7-24(8-5-21)33-26-10-11-27(36-13-12-31-28(26)36)22-6-9-25-23(18-22)19-32-29(25)37;36-28(31-12-3-16-34-14-1-2-15-34)20-4-7-23(8-5-20)33-25-10-11-26(35-17-13-30-27(25)35)21-6-9-24-22(18-21)19-32-29(24)37/h2-9,14,19-20,22,27,36H,10-13,15-18,21H2,1H3,(H,35,40);4-13,18,20,33H,3,14-17,19H2,1-2H3,(H,32,37);4-11,13,17-18,33H,1-3,12,14-16,19H2,(H,31,36)(H,32,37).

What are the key properties of 5-[8-[4-(4-butan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide?

5-[8-[4-(4-butan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 1551.92 g/mol, XLogP of 14.07, 19 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-[4-(4-butan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[4-[4-(4-methylpiperidin-1-yl)piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 158161884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).