6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1-propan-2-yl-2-propylpyrazolo[3,4-b]pyridin-3-one

C32H39N7O4 — CID 172848680

About 6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1-propan-2-yl-2-propylpyrazolo[3,4-b]pyridin-3-one

6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1-propan-2-yl-2-propylpyrazolo[3,4-b]pyridin-3-one (PubChem CID 172848680) has the molecular formula C32H39N7O4 and a molecular weight of 585.71 g/mol. Its IUPAC name is 6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1-propan-2-yl-2-propylpyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

• Compound Name: 6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1-propan-2-yl-2-propylpyrazolo[3,4-b]pyridin-3-one
• PubChem CID: 172848680
• Molecular Formula: C32H39N7O4
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.31
• IUPAC Name: 6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1-propan-2-yl-2-propylpyrazolo[3,4-b]pyridin-3-one
• SMILES: CCCn1c(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(C4=NC5(CCOCC5)CO4)cn3)nc2n1C(C)C
• InChI: InChI=1S/C32H39N7O4/c1-4-14-38-31(41)23-10-11-27(36-29(23)39(38)21(2)3)35-28-17-25(34-26(19-40)22-8-6-5-7-9-22)24(18-33-28)30-37-32(20-43-30)12-15-42-16-13-32/h5-11,17-18,21,26,40H,4,12-16,19-20H2,1-3H3,(H2,33,34,35,36)/t26-/m1/s1
• InChIKey: XTTSLBDVPXJSHE-AREMUKBSSA-N
• XLogP: 4.80
• TPSA: 127.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1-propan-2-yl-2-propylpyrazolo[3,4-b]pyridin-3-one?

The IUPAC name of 6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1-propan-2-yl-2-propylpyrazolo[3,4-b]pyridin-3-one (CID 172848680) is 6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1-propan-2-yl-2-propylpyrazolo[3,4-b]pyridin-3-one.

What is the SMILES notation for 6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1-propan-2-yl-2-propylpyrazolo[3,4-b]pyridin-3-one?

The canonical SMILES for 6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1-propan-2-yl-2-propylpyrazolo[3,4-b]pyridin-3-one is CCCn1c(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(C4=NC5(CCOCC5)CO4)cn3)nc2n1C(C)C.

What is the InChIKey of 6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1-propan-2-yl-2-propylpyrazolo[3,4-b]pyridin-3-one?

The InChIKey is XTTSLBDVPXJSHE-AREMUKBSSA-N. The full InChI is InChI=1S/C32H39N7O4/c1-4-14-38-31(41)23-10-11-27(36-29(23)39(38)21(2)3)35-28-17-25(34-26(19-40)22-8-6-5-7-9-22)24(18-33-28)30-37-32(20-43-30)12-15-42-16-13-32/h5-11,17-18,21,26,40H,4,12-16,19-20H2,1-3H3,(H2,33,34,35,36)/t26-/m1/s1.

What are the key properties of 6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1-propan-2-yl-2-propylpyrazolo[3,4-b]pyridin-3-one?

6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1-propan-2-yl-2-propylpyrazolo[3,4-b]pyridin-3-one has a molecular weight of 585.71 g/mol, XLogP of 4.80, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1-propan-2-yl-2-propylpyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 172848680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).