4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C132H147F6N23O11 — CID 167682920

About 4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 167682920) has the molecular formula C132H147F6N23O11 and a molecular weight of 2345.77 g/mol. Its IUPAC name is 4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 167682920
• Molecular Formula: C132H147F6N23O11
• Molecular Weight: 2345.77 g/mol
• Exact Mass: 2344.16
• IUPAC Name: 4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• SMILES: C=C1CCC(N2C(=O)c3cccc(NCC(F)(F)COCCCCN4CCN(CCCc5ccc(-c6ccc7c(c6)[nH]c6ccncc67)cn5)CC4)c3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NCC(F)(F)COCCCCN4CCN(CCCc5ccc(-c6ccc7c(c6)[nH]c6ccncc67)cn5)CC4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCC(F)(F)COCCCCN4CCN(CCCc5ccc(-c6ccc7c(c6)[nH]c6ccncc67)cn5)CC4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C44H48F2N8O4.C44H50F2N8O3.C44H49F2N7O4/c1-29-9-14-39(41(55)50-29)54-42(56)34-7-4-8-37(40(34)43(54)57)49-27-44(45,46)28-58-23-3-2-17-52-19-21-53(22-20-52)18-5-6-32-12-10-31(25-48-32)30-11-13-33-35-26-47-16-15-36(35)51-38(33)24-30;1-30-9-14-41(42(55)50-30)54-27-37-35(43(54)56)7-4-8-38(37)49-28-44(45,46)29-57-23-3-2-17-52-19-21-53(22-20-52)18-5-6-33-12-10-32(25-48-33)31-11-13-34-36-26-47-16-15-39(36)51-40(34)24-31;1-30-9-14-40(42(54)49-30)53-27-37-35(43(53)55)7-4-8-41(37)57-29-44(45,46)28-56-23-3-2-17-51-19-21-52(22-20-51)18-5-6-33-12-10-32(25-48-33)31-11-13-34-36-26-47-16-15-38(36)50-39(34)24-31/h4,7-8,10-13,15-16,24-26,39,49,51H,1-3,5-6,9,14,17-23,27-28H2,(H,50,55);4,7-8,10-13,15-16,24-26,41,49,51H,1-3,5-6,9,14,17-23,27-29H2,(H,50,55);4,7-8,10-13,15-16,24-26,40,50H,1-3,5-6,9,14,17-23,27-29H2,(H,49,54)
• InChIKey: VUKOTNGWSOQIBS-UHFFFAOYSA-N
• XLogP: 19.47
• TPSA: 370.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 48
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2345.77
LogP ≤ 5	19.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The IUPAC name of 4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 167682920) is 4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

What is the SMILES notation for 4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2C(=O)c3cccc(NCC(F)(F)COCCCCN4CCN(CCCc5ccc(-c6ccc7c(c6)[nH]c6ccncc67)cn5)CC4)c3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NCC(F)(F)COCCCCN4CCN(CCCc5ccc(-c6ccc7c(c6)[nH]c6ccncc67)cn5)CC4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCC(F)(F)COCCCCN4CCN(CCCc5ccc(-c6ccc7c(c6)[nH]c6ccncc67)cn5)CC4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The InChIKey is VUKOTNGWSOQIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F2N8O4.C44H50F2N8O3.C44H49F2N7O4/c1-29-9-14-39(41(55)50-29)54-42(56)34-7-4-8-37(40(34)43(54)57)49-27-44(45,46)28-58-23-3-2-17-52-19-21-53(22-20-52)18-5-6-32-12-10-31(25-48-32)30-11-13-33-35-26-47-16-15-36(35)51-38(33)24-30;1-30-9-14-41(42(55)50-30)54-27-37-35(43(54)56)7-4-8-38(37)49-28-44(45,46)29-57-23-3-2-17-52-19-21-53(22-20-52)18-5-6-33-12-10-32(25-48-33)31-11-13-34-36-26-47-16-15-39(36)51-40(34)24-31;1-30-9-14-40(42(54)49-30)53-27-37-35(43(53)55)7-4-8-41(37)57-29-44(45,46)28-56-23-3-2-17-51-19-21-52(22-20-51)18-5-6-33-12-10-32(25-48-33)31-11-13-34-36-26-47-16-15-38(36)50-39(34)24-31/h4,7-8,10-13,15-16,24-26,39,49,51H,1-3,5-6,9,14,17-23,27-28H2,(H,50,55);4,7-8,10-13,15-16,24-26,41,49,51H,1-3,5-6,9,14,17-23,27-29H2,(H,50,55);4,7-8,10-13,15-16,24-26,40,50H,1-3,5-6,9,14,17-23,27-29H2,(H,49,54).

What are the key properties of 4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 2345.77 g/mol, XLogP of 19.47, 48 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[[2,2-difluoro-3-[4-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]butoxy]propyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 167682920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).