1-[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-(3,3-dimethylcyclohexyl)propan-1-one

C26H34N4O3 — CID 158000522

About 1-[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-(3,3-dimethylcyclohexyl)propan-1-one

1-[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-(3,3-dimethylcyclohexyl)propan-1-one (PubChem CID 158000522) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is 1-[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-(3,3-dimethylcyclohexyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-(3,3-dimethylcyclohexyl)propan-1-one
• PubChem CID: 158000522
• Molecular Formula: C26H34N4O3
• Molecular Weight: 450.58 g/mol
• Exact Mass: 450.26
• IUPAC Name: 1-[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-(3,3-dimethylcyclohexyl)propan-1-one
• SMILES: CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)CCC2CCCC(C)(C)C2)c2cnccc12
• InChI: InChI=1S/C26H34N4O3/c1-16(31)25-19-8-10-27-14-22(19)29(28-25)15-24(33)30-20-11-18(20)12-21(30)23(32)7-6-17-5-4-9-26(2,3)13-17/h8,10,14,17-18,20-21H,4-7,9,11-13,15H2,1-3H3/t17?,18-,20-,21+/m1/s1
• InChIKey: FDRFRNXFKHUIIY-SMOPAVHSSA-N
• XLogP: 4.19
• TPSA: 85.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.58
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-(3,3-dimethylcyclohexyl)propan-1-one?

The IUPAC name of 1-[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-(3,3-dimethylcyclohexyl)propan-1-one (CID 158000522) is 1-[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-(3,3-dimethylcyclohexyl)propan-1-one.

What is the SMILES notation for 1-[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-(3,3-dimethylcyclohexyl)propan-1-one?

The canonical SMILES for 1-[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-(3,3-dimethylcyclohexyl)propan-1-one is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)CCC2CCCC(C)(C)C2)c2cnccc12.

What is the InChIKey of 1-[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-(3,3-dimethylcyclohexyl)propan-1-one?

The InChIKey is FDRFRNXFKHUIIY-SMOPAVHSSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-16(31)25-19-8-10-27-14-22(19)29(28-25)15-24(33)30-20-11-18(20)12-21(30)23(32)7-6-17-5-4-9-26(2,3)13-17/h8,10,14,17-18,20-21H,4-7,9,11-13,15H2,1-3H3/t17?,18-,20-,21+/m1/s1.

What are the key properties of 1-[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-(3,3-dimethylcyclohexyl)propan-1-one?

1-[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-(3,3-dimethylcyclohexyl)propan-1-one has a molecular weight of 450.58 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-(3,3-dimethylcyclohexyl)propan-1-one is sourced from PubChem (CID 158000522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).