3-[6-[4-[[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]oxy-3-azaspiro[5.5]undecan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C49H61FN8O4 — CID 155166790

IUPAC3-[6-[4-[[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]oxy-3-azaspiro[5.5]undecan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(OC3CCC4(CC3)CCN(CC3CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC3)CC4)nc2)N1CC(C)(C)F
InChIInChI=1S/C49H61FN8O4/c1-31-24-39-38-6-4-5-7-40(38)53-43(39)44(58(31)30-48(2,3)50)34-26-51-47(52-27-34)62-36-12-16-49(17-13-36)18-22-55(23-19-49)28-32-14-20-56(21-15-32)35-8-9-37-33(25-35)29-57(46(37)61)41-10-11-42(59)54-45(41)60/h4-9,25-27,31-32,36,41,44,53H,10-24,28-30H2,1-3H3,(H,54,59,60)/t31-,41?,44-/m1/s1
InChIKeyYVQDCQVRYNZDBP-MPNICMQISA-N
MW845.08 g/mol
LogP7.12
Rot. Bonds9

About 3-[6-[4-[[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]oxy-3-azaspiro[5.5]undecan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]oxy-3-azaspiro[5.5]undecan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155166790) has the molecular formula C49H61FN8O4 and a molecular weight of 845.08 g/mol. Its IUPAC name is 3-[6-[4-[[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]oxy-3-azaspiro[5.5]undecan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]oxy-3-azaspiro[5.5]undecan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID155166790
Molecular FormulaC49H61FN8O4
Molecular Weight845.08 g/mol
Exact Mass844.48
IUPAC Name3-[6-[4-[[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]oxy-3-azaspiro[5.5]undecan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(OC3CCC4(CC3)CCN(CC3CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC3)CC4)nc2)N1CC(C)(C)F
InChIInChI=1S/C49H61FN8O4/c1-31-24-39-38-6-4-5-7-40(38)53-43(39)44(58(31)30-48(2,3)50)34-26-51-47(52-27-34)62-36-12-16-49(17-13-36)18-22-55(23-19-49)28-32-14-20-56(21-15-32)35-8-9-37-33(25-35)29-57(46(37)61)41-10-11-42(59)54-45(41)60/h4-9,25-27,31-32,36,41,44,53H,10-24,28-30H2,1-3H3,(H,54,59,60)/t31-,41?,44-/m1/s1
InChIKeyYVQDCQVRYNZDBP-MPNICMQISA-N
XLogP7.12
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.08
LogP ≤ 57.12
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-[[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]oxy-3-azaspiro[5.5]undecan-3-yl]methyl]piperidin-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-[[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]oxy-3-azaspiro[5.5]undecan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]oxy-3-azaspiro[5.5]undecan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155166790) is 3-[6-[4-[[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]oxy-3-azaspiro[5.5]undecan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]oxy-3-azaspiro[5.5]undecan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]oxy-3-azaspiro[5.5]undecan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(OC3CCC4(CC3)CCN(CC3CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC3)CC4)nc2)N1CC(C)(C)F.
What is the InChIKey of 3-[6-[4-[[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]oxy-3-azaspiro[5.5]undecan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YVQDCQVRYNZDBP-MPNICMQISA-N. The full InChI is InChI=1S/C49H61FN8O4/c1-31-24-39-38-6-4-5-7-40(38)53-43(39)44(58(31)30-48(2,3)50)34-26-51-47(52-27-34)62-36-12-16-49(17-13-36)18-22-55(23-19-49)28-32-14-20-56(21-15-32)35-8-9-37-33(25-35)29-57(46(37)61)41-10-11-42(59)54-45(41)60/h4-9,25-27,31-32,36,41,44,53H,10-24,28-30H2,1-3H3,(H,54,59,60)/t31-,41?,44-/m1/s1.
What are the key properties of 3-[6-[4-[[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]oxy-3-azaspiro[5.5]undecan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]oxy-3-azaspiro[5.5]undecan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 845.08 g/mol, XLogP of 7.12, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]oxy-3-azaspiro[5.5]undecan-3-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155166790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).