3-[6-[(1R,4R)-5-[3-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H56FN9O3 — CID 155166669

IUPAC3-[6-[(1R,4R)-5-[3-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC(CCCN4C[C@H]5C[C@@H]4CN5c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)nc2)N1CC(C)(C)F
InChIInChI=1S/C46H56FN9O3/c1-28-19-37-36-8-4-5-9-38(36)50-41(37)42(56(28)27-46(2,3)47)31-22-48-45(49-23-31)52-17-14-29(15-18-52)7-6-16-53-25-34-21-33(53)26-54(34)32-10-11-35-30(20-32)24-55(44(35)59)39-12-13-40(57)51-43(39)58/h4-5,8-11,20,22-23,28-29,33-34,39,42,50H,6-7,12-19,21,24-27H2,1-3H3,(H,51,57,58)/t28-,33-,34-,39?,42-/m1/s1
InChIKeyYXDINVNJLWQOCZ-AXZPRCKOSA-N
MW802.01 g/mol
LogP5.76
Rot. Bonds10

About 3-[6-[(1R,4R)-5-[3-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(1R,4R)-5-[3-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155166669) has the molecular formula C46H56FN9O3 and a molecular weight of 802.01 g/mol. Its IUPAC name is 3-[6-[(1R,4R)-5-[3-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(1R,4R)-5-[3-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID155166669
Molecular FormulaC46H56FN9O3
Molecular Weight802.01 g/mol
Exact Mass801.45
IUPAC Name3-[6-[(1R,4R)-5-[3-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC(CCCN4C[C@H]5C[C@@H]4CN5c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)nc2)N1CC(C)(C)F
InChIInChI=1S/C46H56FN9O3/c1-28-19-37-36-8-4-5-9-38(36)50-41(37)42(56(28)27-46(2,3)47)31-22-48-45(49-23-31)52-17-14-29(15-18-52)7-6-16-53-25-34-21-33(53)26-54(34)32-10-11-35-30(20-32)24-55(44(35)59)39-12-13-40(57)51-43(39)58/h4-5,8-11,20,22-23,28-29,33-34,39,42,50H,6-7,12-19,21,24-27H2,1-3H3,(H,51,57,58)/t28-,33-,34-,39?,42-/m1/s1
InChIKeyYXDINVNJLWQOCZ-AXZPRCKOSA-N
XLogP5.76
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.01
LogP ≤ 55.76
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-[(1R,4R)-5-[3-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1R,4R)-5-[3-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(1R,4R)-5-[3-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155166669) is 3-[6-[(1R,4R)-5-[3-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(1R,4R)-5-[3-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(1R,4R)-5-[3-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC(CCCN4C[C@H]5C[C@@H]4CN5c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)nc2)N1CC(C)(C)F.
What is the InChIKey of 3-[6-[(1R,4R)-5-[3-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YXDINVNJLWQOCZ-AXZPRCKOSA-N. The full InChI is InChI=1S/C46H56FN9O3/c1-28-19-37-36-8-4-5-9-38(36)50-41(37)42(56(28)27-46(2,3)47)31-22-48-45(49-23-31)52-17-14-29(15-18-52)7-6-16-53-25-34-21-33(53)26-54(34)32-10-11-35-30(20-32)24-55(44(35)59)39-12-13-40(57)51-43(39)58/h4-5,8-11,20,22-23,28-29,33-34,39,42,50H,6-7,12-19,21,24-27H2,1-3H3,(H,51,57,58)/t28-,33-,34-,39?,42-/m1/s1.
What are the key properties of 3-[6-[(1R,4R)-5-[3-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(1R,4R)-5-[3-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 802.01 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(1R,4R)-5-[3-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155166669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).