3-[6-[4-[[6-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H54FN9O3 — CID 155166634

IUPAC3-[6-[4-[[6-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC4(CC3)CC4CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)nc2)N1CC(C)(C)F
InChIInChI=1S/C45H54FN9O3/c1-28-20-35-34-6-4-5-7-36(34)49-39(35)40(55(28)27-44(2,3)46)30-23-47-43(48-24-30)53-14-12-45(13-15-53)22-31(45)26-51-16-18-52(19-17-51)32-8-9-33-29(21-32)25-54(42(33)58)37-10-11-38(56)50-41(37)57/h4-9,21,23-24,28,31,37,40,49H,10-20,22,25-27H2,1-3H3,(H,50,56,57)/t28-,31?,37?,40-/m1/s1
InChIKeyKTFYGOHOBSOIDO-ZAFSVUKDSA-N
MW787.98 g/mol
LogP5.23
Rot. Bonds8

About 3-[6-[4-[[6-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[6-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155166634) has the molecular formula C45H54FN9O3 and a molecular weight of 787.98 g/mol. Its IUPAC name is 3-[6-[4-[[6-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[[6-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID155166634
Molecular FormulaC45H54FN9O3
Molecular Weight787.98 g/mol
Exact Mass787.43
IUPAC Name3-[6-[4-[[6-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC4(CC3)CC4CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)nc2)N1CC(C)(C)F
InChIInChI=1S/C45H54FN9O3/c1-28-20-35-34-6-4-5-7-36(34)49-39(35)40(55(28)27-44(2,3)46)30-23-47-43(48-24-30)53-14-12-45(13-15-53)22-31(45)26-51-16-18-52(19-17-51)32-8-9-33-29(21-32)25-54(42(33)58)37-10-11-38(56)50-41(37)57/h4-9,21,23-24,28,31,37,40,49H,10-20,22,25-27H2,1-3H3,(H,50,56,57)/t28-,31?,37?,40-/m1/s1
InChIKeyKTFYGOHOBSOIDO-ZAFSVUKDSA-N
XLogP5.23
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.98
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-[4-[[6-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[6-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[[6-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155166634) is 3-[6-[4-[[6-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[[6-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[[6-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC4(CC3)CC4CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)nc2)N1CC(C)(C)F.
What is the InChIKey of 3-[6-[4-[[6-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KTFYGOHOBSOIDO-ZAFSVUKDSA-N. The full InChI is InChI=1S/C45H54FN9O3/c1-28-20-35-34-6-4-5-7-36(34)49-39(35)40(55(28)27-44(2,3)46)30-23-47-43(48-24-30)53-14-12-45(13-15-53)22-31(45)26-51-16-18-52(19-17-51)32-8-9-33-29(21-32)25-54(42(33)58)37-10-11-38(56)50-41(37)57/h4-9,21,23-24,28,31,37,40,49H,10-20,22,25-27H2,1-3H3,(H,50,56,57)/t28-,31?,37?,40-/m1/s1.
What are the key properties of 3-[6-[4-[[6-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[[6-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 787.98 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[[6-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155166634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).