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

C45H56FN9O4 — CID 155184443

IUPAC3-[6-[4-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(N2CCN(CCCC3CCN(c4ncc([C@@H]5c6[nH]c7ccccc7c6CCN5CC(C)(C)F)cn4)CC3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C45H56FN9O4/c1-45(2,46)28-54-18-14-34-33-8-4-5-9-35(33)49-40(34)41(54)31-25-47-44(48-26-31)53-16-12-29(13-17-53)7-6-15-51-19-21-52(22-20-51)32-23-30-27-55(36-10-11-38(56)50-42(36)57)43(58)39(30)37(24-32)59-3/h4-5,8-9,23-26,29,36,41,49H,6-7,10-22,27-28H2,1-3H3,(H,50,56,57)/t36?,41-/m1/s1
InChIKeyJFIQDYUGAXJSMF-ZGDHABLHSA-N
MW806.00 g/mol
LogP5.24
Rot. Bonds11

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

3-[6-[4-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155184443) has the molecular formula C45H56FN9O4 and a molecular weight of 806.00 g/mol. Its IUPAC name is 3-[6-[4-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID155184443
Molecular FormulaC45H56FN9O4
Molecular Weight806.00 g/mol
Exact Mass805.44
IUPAC Name3-[6-[4-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(N2CCN(CCCC3CCN(c4ncc([C@@H]5c6[nH]c7ccccc7c6CCN5CC(C)(C)F)cn4)CC3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C45H56FN9O4/c1-45(2,46)28-54-18-14-34-33-8-4-5-9-35(33)49-40(34)41(54)31-25-47-44(48-26-31)53-16-12-29(13-17-53)7-6-15-51-19-21-52(22-20-51)32-23-30-27-55(36-10-11-38(56)50-42(36)57)43(58)39(30)37(24-32)59-3/h4-5,8-9,23-26,29,36,41,49H,6-7,10-22,27-28H2,1-3H3,(H,50,56,57)/t36?,41-/m1/s1
InChIKeyJFIQDYUGAXJSMF-ZGDHABLHSA-N
XLogP5.24
TPSA130.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.00
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155184443) is 3-[6-[4-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(N2CCN(CCCC3CCN(c4ncc([C@@H]5c6[nH]c7ccccc7c6CCN5CC(C)(C)F)cn4)CC3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2.
What is the InChIKey of 3-[6-[4-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is JFIQDYUGAXJSMF-ZGDHABLHSA-N. The full InChI is InChI=1S/C45H56FN9O4/c1-45(2,46)28-54-18-14-34-33-8-4-5-9-35(33)49-40(34)41(54)31-25-47-44(48-26-31)53-16-12-29(13-17-53)7-6-15-51-19-21-52(22-20-51)32-23-30-27-55(36-10-11-38(56)50-42(36)57)43(58)39(30)37(24-32)59-3/h4-5,8-9,23-26,29,36,41,49H,6-7,10-22,27-28H2,1-3H3,(H,50,56,57)/t36?,41-/m1/s1.
What are the key properties of 3-[6-[4-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 806.00 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155184443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).