5-[(3R)-3-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C40H40F2N8O5 — CID 167190572

IUPAC5-[(3R)-3-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESC[C@@]12Cc3[nH]nc(-c4cc5ccc(C(=O)N6CCN(C[C@H]7CCN(c8ccc9c(c8)C(=O)N(C8CCC(=O)NC8=O)C9=O)C7)CC6)cc5[nH]4)c3C(C1)C2(F)F
InChIInChI=1S/C40H40F2N8O5/c1-39-17-27(40(39,41)42)33-30(18-39)45-46-34(33)29-14-22-2-3-23(15-28(22)43-29)36(53)48-12-10-47(11-13-48)19-21-8-9-49(20-21)24-4-5-25-26(16-24)38(55)50(37(25)54)31-6-7-32(51)44-35(31)52/h2-5,14-16,21,27,31,43H,6-13,17-20H2,1H3,(H,45,46)(H,44,51,52)/t21-,27?,31?,39+/m1/s1
InChIKeyLMRDABOMOBMDJJ-XSZAFSRNSA-N
MW750.81 g/mol
LogP3.93
Rot. Bonds6

About 5-[(3R)-3-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[(3R)-3-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167190572) has the molecular formula C40H40F2N8O5 and a molecular weight of 750.81 g/mol. Its IUPAC name is 5-[(3R)-3-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(3R)-3-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167190572
Molecular FormulaC40H40F2N8O5
Molecular Weight750.81 g/mol
Exact Mass750.31
IUPAC Name5-[(3R)-3-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESC[C@@]12Cc3[nH]nc(-c4cc5ccc(C(=O)N6CCN(C[C@H]7CCN(c8ccc9c(c8)C(=O)N(C8CCC(=O)NC8=O)C9=O)C7)CC6)cc5[nH]4)c3C(C1)C2(F)F
InChIInChI=1S/C40H40F2N8O5/c1-39-17-27(40(39,41)42)33-30(18-39)45-46-34(33)29-14-22-2-3-23(15-28(22)43-29)36(53)48-12-10-47(11-13-48)19-21-8-9-49(20-21)24-4-5-25-26(16-24)38(55)50(37(25)54)31-6-7-32(51)44-35(31)52/h2-5,14-16,21,27,31,43H,6-13,17-20H2,1H3,(H,45,46)(H,44,51,52)/t21-,27?,31?,39+/m1/s1
InChIKeyLMRDABOMOBMDJJ-XSZAFSRNSA-N
XLogP3.93
TPSA154.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500750.81
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[(3R)-3-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[(3R)-3-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167190572) is 5-[(3R)-3-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[(3R)-3-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[(3R)-3-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C[C@@]12Cc3[nH]nc(-c4cc5ccc(C(=O)N6CCN(C[C@H]7CCN(c8ccc9c(c8)C(=O)N(C8CCC(=O)NC8=O)C9=O)C7)CC6)cc5[nH]4)c3C(C1)C2(F)F.
What is the InChIKey of 5-[(3R)-3-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is LMRDABOMOBMDJJ-XSZAFSRNSA-N. The full InChI is InChI=1S/C40H40F2N8O5/c1-39-17-27(40(39,41)42)33-30(18-39)45-46-34(33)29-14-22-2-3-23(15-28(22)43-29)36(53)48-12-10-47(11-13-48)19-21-8-9-49(20-21)24-4-5-25-26(16-24)38(55)50(37(25)54)31-6-7-32(51)44-35(31)52/h2-5,14-16,21,27,31,43H,6-13,17-20H2,1H3,(H,45,46)(H,44,51,52)/t21-,27?,31?,39+/m1/s1.
What are the key properties of 5-[(3R)-3-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[(3R)-3-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 750.81 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167190572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).