3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one

C28H35N5O3 — CID 41099030

About 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one

3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one (PubChem CID 41099030) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
• PubChem CID: 41099030
• Molecular Formula: C28H35N5O3
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.27
• IUPAC Name: 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
• SMILES: Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21
• InChI: InChI=1S/C28H35N5O3/c1-18(2)33-27-22(16-29-33)19(3)21(20(4)30-27)12-13-26(34)32-17-25(28(35)31-14-8-5-9-15-31)36-24-11-7-6-10-23(24)32/h6-7,10-11,16,18,25H,5,8-9,12-15,17H2,1-4H3/t25-/m0/s1
• InChIKey: CCCSKKIZQHUQIT-VWLOTQADSA-N
• XLogP: 4.37
• TPSA: 80.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one?

The IUPAC name of 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one (CID 41099030) is 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one.

What is the SMILES notation for 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one?

The canonical SMILES for 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one is Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21.

What is the InChIKey of 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one?

The InChIKey is CCCSKKIZQHUQIT-VWLOTQADSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-18(2)33-27-22(16-29-33)19(3)21(20(4)30-27)12-13-26(34)32-17-25(28(35)31-14-8-5-9-15-31)36-24-11-7-6-10-23(24)32/h6-7,10-11,16,18,25H,5,8-9,12-15,17H2,1-4H3/t25-/m0/s1.

What are the key properties of 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one?

3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one has a molecular weight of 489.62 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one is sourced from PubChem (CID 41099030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).