2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-10,10a-dihydro-7H-pyrido[2,3-a]indolizin-5-one

C32H33N9O3 — CID 175921752

About 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-10,10a-dihydro-7H-pyrido[2,3-a]indolizin-5-one

2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-10,10a-dihydro-7H-pyrido[2,3-a]indolizin-5-one (PubChem CID 175921752) has the molecular formula C32H33N9O3 and a molecular weight of 591.68 g/mol. Its IUPAC name is 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-10,10a-dihydro-7H-pyrido[2,3-a]indolizin-5-one.

Molecular Properties

• Compound Name: 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-10,10a-dihydro-7H-pyrido[2,3-a]indolizin-5-one
• PubChem CID: 175921752
• Molecular Formula: C32H33N9O3
• Molecular Weight: 591.68 g/mol
• Exact Mass: 591.27
• IUPAC Name: 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-10,10a-dihydro-7H-pyrido[2,3-a]indolizin-5-one
• SMILES: O=C1c2ccc(Nc3ncc(-c4nc(C56CCN(CC5)CC6)no4)c(N[C@H](CO)c4ccccc4)n3)nc2C2CC=CCN12
• InChI: InChI=1S/C32H33N9O3/c42-19-23(20-6-2-1-3-7-20)34-27-22(28-38-30(39-44-28)32-11-15-40(16-12-32)17-13-32)18-33-31(37-27)36-25-10-9-21-26(35-25)24-8-4-5-14-41(24)29(21)43/h1-7,9-10,18,23-24,42H,8,11-17,19H2,(H2,33,34,35,36,37)/t23-,24?/m1/s1
• InChIKey: DABTZRYAIBBEQF-MIHMCVIASA-N
• XLogP: 4.00
• TPSA: 145.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.68
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-10,10a-dihydro-7H-pyrido[2,3-a]indolizin-5-one?

The IUPAC name of 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-10,10a-dihydro-7H-pyrido[2,3-a]indolizin-5-one (CID 175921752) is 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-10,10a-dihydro-7H-pyrido[2,3-a]indolizin-5-one.

What is the SMILES notation for 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-10,10a-dihydro-7H-pyrido[2,3-a]indolizin-5-one?

The canonical SMILES for 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-10,10a-dihydro-7H-pyrido[2,3-a]indolizin-5-one is O=C1c2ccc(Nc3ncc(-c4nc(C56CCN(CC5)CC6)no4)c(N[C@H](CO)c4ccccc4)n3)nc2C2CC=CCN12.

What is the InChIKey of 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-10,10a-dihydro-7H-pyrido[2,3-a]indolizin-5-one?

The InChIKey is DABTZRYAIBBEQF-MIHMCVIASA-N. The full InChI is InChI=1S/C32H33N9O3/c42-19-23(20-6-2-1-3-7-20)34-27-22(28-38-30(39-44-28)32-11-15-40(16-12-32)17-13-32)18-33-31(37-27)36-25-10-9-21-26(35-25)24-8-4-5-14-41(24)29(21)43/h1-7,9-10,18,23-24,42H,8,11-17,19H2,(H2,33,34,35,36,37)/t23-,24?/m1/s1.

What are the key properties of 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-10,10a-dihydro-7H-pyrido[2,3-a]indolizin-5-one?

2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-10,10a-dihydro-7H-pyrido[2,3-a]indolizin-5-one has a molecular weight of 591.68 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-10,10a-dihydro-7H-pyrido[2,3-a]indolizin-5-one is sourced from PubChem (CID 175921752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).