3-[4-[4-[[2-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C44H49F2N9O4 — CID 166113613

IUPAC3-[4-[4-[[2-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CCC(CN4CCC5(CC4)CCN(c4ccc6cc(-c7n[nH]c8c7C[C@@H]7C(F)(F)[C@]7(C)C8)[nH]c6c4)C5=O)CC3)c21
InChIInChI=1S/C44H49F2N9O4/c1-42-23-31-28(22-35(42)44(42,45)46)37(50-49-31)30-20-26-6-7-27(21-29(26)47-30)54-19-14-43(40(54)58)12-17-52(18-13-43)24-25-10-15-53(16-11-25)32-4-3-5-33-38(32)51(2)41(59)55(33)34-8-9-36(56)48-39(34)57/h3-7,20-21,25,34-35,47H,8-19,22-24H2,1-2H3,(H,49,50)(H,48,56,57)/t34?,35-,42+/m0/s1
InChIKeyUXWWLQVXTBVUSE-NCIKVMFGSA-N
MW805.93 g/mol
LogP5.29
Rot. Bonds6

About 3-[4-[4-[[2-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[4-[[2-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166113613) has the molecular formula C44H49F2N9O4 and a molecular weight of 805.93 g/mol. Its IUPAC name is 3-[4-[4-[[2-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[[2-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID166113613
Molecular FormulaC44H49F2N9O4
Molecular Weight805.93 g/mol
Exact Mass805.39
IUPAC Name3-[4-[4-[[2-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CCC(CN4CCC5(CC4)CCN(c4ccc6cc(-c7n[nH]c8c7C[C@@H]7C(F)(F)[C@]7(C)C8)[nH]c6c4)C5=O)CC3)c21
InChIInChI=1S/C44H49F2N9O4/c1-42-23-31-28(22-35(42)44(42,45)46)37(50-49-31)30-20-26-6-7-27(21-29(26)47-30)54-19-14-43(40(54)58)12-17-52(18-13-43)24-25-10-15-53(16-11-25)32-4-3-5-33-38(32)51(2)41(59)55(33)34-8-9-36(56)48-39(34)57/h3-7,20-21,25,34-35,47H,8-19,22-24H2,1-2H3,(H,49,50)(H,48,56,57)/t34?,35-,42+/m0/s1
InChIKeyUXWWLQVXTBVUSE-NCIKVMFGSA-N
XLogP5.29
TPSA144.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.93
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[4-[4-[[2-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[2-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[[2-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166113613) is 3-[4-[4-[[2-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[[2-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[[2-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CCC(CN4CCC5(CC4)CCN(c4ccc6cc(-c7n[nH]c8c7C[C@@H]7C(F)(F)[C@]7(C)C8)[nH]c6c4)C5=O)CC3)c21.
What is the InChIKey of 3-[4-[4-[[2-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is UXWWLQVXTBVUSE-NCIKVMFGSA-N. The full InChI is InChI=1S/C44H49F2N9O4/c1-42-23-31-28(22-35(42)44(42,45)46)37(50-49-31)30-20-26-6-7-27(21-29(26)47-30)54-19-14-43(40(54)58)12-17-52(18-13-43)24-25-10-15-53(16-11-25)32-4-3-5-33-38(32)51(2)41(59)55(33)34-8-9-36(56)48-39(34)57/h3-7,20-21,25,34-35,47H,8-19,22-24H2,1-2H3,(H,49,50)(H,48,56,57)/t34?,35-,42+/m0/s1.
What are the key properties of 3-[4-[4-[[2-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[4-[4-[[2-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 805.93 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[2-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166113613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).