3-[6-[2-[[7-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C49H60FN9O3 — CID 155166670

IUPAC3-[6-[2-[[7-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC4(CC3)CC(CN3CC5(CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)C3)C4)nc2)N1CC(C)(C)F
InChIInChI=1S/C49H60FN9O3/c1-31-20-38-37-6-4-5-7-39(37)53-42(38)43(59(31)28-47(2,3)50)34-24-51-46(52-25-34)57-18-12-48(13-19-57)22-32(23-48)26-55-29-49(30-55)14-16-56(17-15-49)35-8-9-36-33(21-35)27-58(45(36)62)40-10-11-41(60)54-44(40)61/h4-9,21,24-25,31-32,40,43,53H,10-20,22-23,26-30H2,1-3H3,(H,54,60,61)/t31-,40?,43-/m1/s1
InChIKeyQFRXPTNFPOHCTQ-VZGKAOHESA-N
MW842.08 g/mol
LogP6.40
Rot. Bonds8

About 3-[6-[2-[[7-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[[7-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155166670) has the molecular formula C49H60FN9O3 and a molecular weight of 842.08 g/mol. Its IUPAC name is 3-[6-[2-[[7-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[2-[[7-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID155166670
Molecular FormulaC49H60FN9O3
Molecular Weight842.08 g/mol
Exact Mass841.48
IUPAC Name3-[6-[2-[[7-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC4(CC3)CC(CN3CC5(CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)C3)C4)nc2)N1CC(C)(C)F
InChIInChI=1S/C49H60FN9O3/c1-31-20-38-37-6-4-5-7-39(37)53-42(38)43(59(31)28-47(2,3)50)34-24-51-46(52-25-34)57-18-12-48(13-19-57)22-32(23-48)26-55-29-49(30-55)14-16-56(17-15-49)35-8-9-36-33(21-35)27-58(45(36)62)40-10-11-41(60)54-44(40)61/h4-9,21,24-25,31-32,40,43,53H,10-20,22-23,26-30H2,1-3H3,(H,54,60,61)/t31-,40?,43-/m1/s1
InChIKeyQFRXPTNFPOHCTQ-VZGKAOHESA-N
XLogP6.40
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.08
LogP ≤ 56.40
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-[2-[[7-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-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-[2-[[7-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[2-[[7-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155166670) is 3-[6-[2-[[7-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[2-[[7-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[2-[[7-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC4(CC3)CC(CN3CC5(CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)C3)C4)nc2)N1CC(C)(C)F.
What is the InChIKey of 3-[6-[2-[[7-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QFRXPTNFPOHCTQ-VZGKAOHESA-N. The full InChI is InChI=1S/C49H60FN9O3/c1-31-20-38-37-6-4-5-7-39(37)53-42(38)43(59(31)28-47(2,3)50)34-24-51-46(52-25-34)57-18-12-48(13-19-57)22-32(23-48)26-55-29-49(30-55)14-16-56(17-15-49)35-8-9-36-33(21-35)27-58(45(36)62)40-10-11-41(60)54-44(40)61/h4-9,21,24-25,31-32,40,43,53H,10-20,22-23,26-30H2,1-3H3,(H,54,60,61)/t31-,40?,43-/m1/s1.
What are the key properties of 3-[6-[2-[[7-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[2-[[7-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 842.08 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[[7-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155166670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).