3-[6-[9-[[1-[6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C49H61FN8O3 — CID 155166677

IUPAC3-[6-[9-[[1-[6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(N3CCC(CN4CCC5(CC4)CCN(c4ccc6c(c4)CN(C4CCC(=O)NC4=O)C6=O)CC5)CC3)cn2)N1CC(C)(C)F
InChIInChI=1S/C49H61FN8O3/c1-32-26-39-38-6-4-5-7-40(38)52-44(39)45(58(32)31-48(2,3)50)41-11-9-36(28-51-41)55-20-14-33(15-21-55)29-54-22-16-49(17-23-54)18-24-56(25-19-49)35-8-10-37-34(27-35)30-57(47(37)61)42-12-13-43(59)53-46(42)60/h4-11,27-28,32-33,42,45,52H,12-26,29-31H2,1-3H3,(H,53,59,60)/t32-,42?,45-/m1/s1
InChIKeyCYSCRVRJGAXPOQ-OOAKFHKVSA-N
MW829.08 g/mol
LogP7.01
Rot. Bonds8

About 3-[6-[9-[[1-[6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[9-[[1-[6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155166677) has the molecular formula C49H61FN8O3 and a molecular weight of 829.08 g/mol. Its IUPAC name is 3-[6-[9-[[1-[6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[9-[[1-[6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID155166677
Molecular FormulaC49H61FN8O3
Molecular Weight829.08 g/mol
Exact Mass828.49
IUPAC Name3-[6-[9-[[1-[6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(N3CCC(CN4CCC5(CC4)CCN(c4ccc6c(c4)CN(C4CCC(=O)NC4=O)C6=O)CC5)CC3)cn2)N1CC(C)(C)F
InChIInChI=1S/C49H61FN8O3/c1-32-26-39-38-6-4-5-7-40(38)52-44(39)45(58(32)31-48(2,3)50)41-11-9-36(28-51-41)55-20-14-33(15-21-55)29-54-22-16-49(17-23-54)18-24-56(25-19-49)35-8-10-37-34(27-35)30-57(47(37)61)42-12-13-43(59)53-46(42)60/h4-11,27-28,32-33,42,45,52H,12-26,29-31H2,1-3H3,(H,53,59,60)/t32-,42?,45-/m1/s1
InChIKeyCYSCRVRJGAXPOQ-OOAKFHKVSA-N
XLogP7.01
TPSA108.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.08
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[6-[9-[[1-[6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-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-[9-[[1-[6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[9-[[1-[6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155166677) is 3-[6-[9-[[1-[6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[9-[[1-[6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[9-[[1-[6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(N3CCC(CN4CCC5(CC4)CCN(c4ccc6c(c4)CN(C4CCC(=O)NC4=O)C6=O)CC5)CC3)cn2)N1CC(C)(C)F.
What is the InChIKey of 3-[6-[9-[[1-[6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is CYSCRVRJGAXPOQ-OOAKFHKVSA-N. The full InChI is InChI=1S/C49H61FN8O3/c1-32-26-39-38-6-4-5-7-40(38)52-44(39)45(58(32)31-48(2,3)50)41-11-9-36(28-51-41)55-20-14-33(15-21-55)29-54-22-16-49(17-23-54)18-24-56(25-19-49)35-8-10-37-34(27-35)30-57(47(37)61)42-12-13-43(59)53-46(42)60/h4-11,27-28,32-33,42,45,52H,12-26,29-31H2,1-3H3,(H,53,59,60)/t32-,42?,45-/m1/s1.
What are the key properties of 3-[6-[9-[[1-[6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[9-[[1-[6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 829.08 g/mol, XLogP of 7.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[9-[[1-[6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155166677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).