(7S)-3-[1-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethyl]pyrazolo[5,4-b]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

C24H29N5O2 — CID 178106708

About (7S)-3-[1-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethyl]pyrazolo[5,4-b]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

(7S)-3-[1-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethyl]pyrazolo[5,4-b]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 178106708) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is (7S)-3-[1-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethyl]pyrazolo[5,4-b]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.

Molecular Properties

• Compound Name: (7S)-3-[1-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethyl]pyrazolo[5,4-b]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
• PubChem CID: 178106708
• Molecular Formula: C24H29N5O2
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.23
• IUPAC Name: (7S)-3-[1-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethyl]pyrazolo[5,4-b]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
• SMILES: C[C@@H]([C@@H]1CCCN1)n1ncc2ccc(-c3noc4c3CCC[C@@]43CCCCC3=O)nc21
• InChI: InChI=1S/C24H29N5O2/c1-15(18-7-5-13-25-18)29-23-16(14-26-29)9-10-19(27-23)21-17-6-4-12-24(22(17)31-28-21)11-3-2-8-20(24)30/h9-10,14-15,18,25H,2-8,11-13H2,1H3/t15-,18-,24+/m0/s1
• InChIKey: WYFICASJIPKUOW-VRXSFPRUSA-N
• XLogP: 4.12
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S)-3-[1-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethyl]pyrazolo[5,4-b]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?

The IUPAC name of (7S)-3-[1-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethyl]pyrazolo[5,4-b]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (CID 178106708) is (7S)-3-[1-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethyl]pyrazolo[5,4-b]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.

What is the SMILES notation for (7S)-3-[1-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethyl]pyrazolo[5,4-b]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?

The canonical SMILES for (7S)-3-[1-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethyl]pyrazolo[5,4-b]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is C[C@@H]([C@@H]1CCCN1)n1ncc2ccc(-c3noc4c3CCC[C@@]43CCCCC3=O)nc21.

What is the InChIKey of (7S)-3-[1-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethyl]pyrazolo[5,4-b]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?

The InChIKey is WYFICASJIPKUOW-VRXSFPRUSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-15(18-7-5-13-25-18)29-23-16(14-26-29)9-10-19(27-23)21-17-6-4-12-24(22(17)31-28-21)11-3-2-8-20(24)30/h9-10,14-15,18,25H,2-8,11-13H2,1H3/t15-,18-,24+/m0/s1.

What are the key properties of (7S)-3-[1-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethyl]pyrazolo[5,4-b]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?

(7S)-3-[1-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethyl]pyrazolo[5,4-b]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 419.53 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-[1-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethyl]pyrazolo[5,4-b]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 178106708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).