3-[6-[4-[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]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H56FN9O3 — CID 155166633

IUPAC3-[6-[4-[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]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC(CCCN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)N1CC(C)(C)F
InChIInChI=1S/C45H56FN9O3/c1-29-23-36-35-8-4-5-9-37(35)49-40(36)41(55(29)28-45(2,3)46)32-25-47-44(48-26-32)53-17-14-30(15-18-53)7-6-16-51-19-21-52(22-20-51)33-10-11-34-31(24-33)27-54(43(34)58)38-12-13-39(56)50-42(38)57/h4-5,8-11,24-26,29-30,38,41,49H,6-7,12-23,27-28H2,1-3H3,(H,50,56,57)/t29-,38?,41-/m1/s1
InChIKeyNRABDMOSIWLVEJ-IZBBXARVSA-N
MW790.00 g/mol
LogP5.62
Rot. Bonds10

About 3-[6-[4-[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]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[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]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155166633) has the molecular formula C45H56FN9O3 and a molecular weight of 790.00 g/mol. Its IUPAC name is 3-[6-[4-[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]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[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]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID155166633
Molecular FormulaC45H56FN9O3
Molecular Weight790.00 g/mol
Exact Mass789.45
IUPAC Name3-[6-[4-[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]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC(CCCN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)N1CC(C)(C)F
InChIInChI=1S/C45H56FN9O3/c1-29-23-36-35-8-4-5-9-37(35)49-40(36)41(55(29)28-45(2,3)46)32-25-47-44(48-26-32)53-17-14-30(15-18-53)7-6-16-51-19-21-52(22-20-51)33-10-11-34-31(24-33)27-54(43(34)58)38-12-13-39(56)50-42(38)57/h4-5,8-11,24-26,29-30,38,41,49H,6-7,12-23,27-28H2,1-3H3,(H,50,56,57)/t29-,38?,41-/m1/s1
InChIKeyNRABDMOSIWLVEJ-IZBBXARVSA-N
XLogP5.62
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.00
LogP ≤ 55.62
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-[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]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-[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]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[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]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155166633) is 3-[6-[4-[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]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[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]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[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]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC(CCCN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)N1CC(C)(C)F.
What is the InChIKey of 3-[6-[4-[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]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is NRABDMOSIWLVEJ-IZBBXARVSA-N. The full InChI is InChI=1S/C45H56FN9O3/c1-29-23-36-35-8-4-5-9-37(35)49-40(36)41(55(29)28-45(2,3)46)32-25-47-44(48-26-32)53-17-14-30(15-18-53)7-6-16-51-19-21-52(22-20-51)33-10-11-34-31(24-33)27-54(43(34)58)38-12-13-39(56)50-42(38)57/h4-5,8-11,24-26,29-30,38,41,49H,6-7,12-23,27-28H2,1-3H3,(H,50,56,57)/t29-,38?,41-/m1/s1.
What are the key properties of 3-[6-[4-[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]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[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]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 790.00 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[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]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155166633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).