(3S)-3-hydroxy-1-[2-[[5-(2-oxa-9-azaspiro[4.5]decan-9-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile

C23H26N6O3 — CID 163746030

About (3S)-3-hydroxy-1-[2-[[5-(2-oxa-9-azaspiro[4.5]decan-9-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile

(3S)-3-hydroxy-1-[2-[[5-(2-oxa-9-azaspiro[4.5]decan-9-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile (PubChem CID 163746030) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-[2-[[5-(2-oxa-9-azaspiro[4.5]decan-9-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: (3S)-3-hydroxy-1-[2-[[5-(2-oxa-9-azaspiro[4.5]decan-9-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile
• PubChem CID: 163746030
• Molecular Formula: C23H26N6O3
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.21
• IUPAC Name: (3S)-3-hydroxy-1-[2-[[5-(2-oxa-9-azaspiro[4.5]decan-9-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile
• SMILES: N#C[C@@]1(O)CCN(c2ccnc(Nc3ccc(N4CCCC5(CCOC5)C4)cn3)c2)C1=O
• InChI: InChI=1S/C23H26N6O3/c24-14-23(31)6-10-29(21(23)30)17-4-8-25-20(12-17)27-19-3-2-18(13-26-19)28-9-1-5-22(15-28)7-11-32-16-22/h2-4,8,12-13,31H,1,5-7,9-11,15-16H2,(H,25,26,27)/t22?,23-/m0/s1
• InChIKey: LLYDVPOXHFENHL-WCSIJFPASA-N
• XLogP: 2.22
• TPSA: 114.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1-[2-[[5-(2-oxa-9-azaspiro[4.5]decan-9-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile?

The IUPAC name of (3S)-3-hydroxy-1-[2-[[5-(2-oxa-9-azaspiro[4.5]decan-9-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile (CID 163746030) is (3S)-3-hydroxy-1-[2-[[5-(2-oxa-9-azaspiro[4.5]decan-9-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile.

What is the SMILES notation for (3S)-3-hydroxy-1-[2-[[5-(2-oxa-9-azaspiro[4.5]decan-9-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile?

The canonical SMILES for (3S)-3-hydroxy-1-[2-[[5-(2-oxa-9-azaspiro[4.5]decan-9-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile is N#C[C@@]1(O)CCN(c2ccnc(Nc3ccc(N4CCCC5(CCOC5)C4)cn3)c2)C1=O.

What is the InChIKey of (3S)-3-hydroxy-1-[2-[[5-(2-oxa-9-azaspiro[4.5]decan-9-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile?

The InChIKey is LLYDVPOXHFENHL-WCSIJFPASA-N. The full InChI is InChI=1S/C23H26N6O3/c24-14-23(31)6-10-29(21(23)30)17-4-8-25-20(12-17)27-19-3-2-18(13-26-19)28-9-1-5-22(15-28)7-11-32-16-22/h2-4,8,12-13,31H,1,5-7,9-11,15-16H2,(H,25,26,27)/t22?,23-/m0/s1.

What are the key properties of (3S)-3-hydroxy-1-[2-[[5-(2-oxa-9-azaspiro[4.5]decan-9-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile?

(3S)-3-hydroxy-1-[2-[[5-(2-oxa-9-azaspiro[4.5]decan-9-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile has a molecular weight of 434.50 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-hydroxy-1-[2-[[5-(2-oxa-9-azaspiro[4.5]decan-9-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 163746030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).