methyl 4-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate

C24H25N5O4 — CID 70792225

About methyl 4-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate

methyl 4-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate (PubChem CID 70792225) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is methyl 4-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate
• PubChem CID: 70792225
• Molecular Formula: C24H25N5O4
• Molecular Weight: 447.50 g/mol
• Exact Mass: 447.19
• IUPAC Name: methyl 4-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate
• SMILES: COC(=O)c1ccc(C(=O)N2[C@@H]3CC[C@H]2CC(Nc2c(C(N)=O)cnc4[nH]ccc24)C3)cc1
• InChI: InChI=1S/C24H25N5O4/c1-33-24(32)14-4-2-13(3-5-14)23(31)29-16-6-7-17(29)11-15(10-16)28-20-18-8-9-26-22(18)27-12-19(20)21(25)30/h2-5,8-9,12,15-17H,6-7,10-11H2,1H3,(H2,25,30)(H2,26,27,28)/t15?,16-,17+
• InChIKey: HCFXBSGVCWOMPC-ALOPSCKCSA-N
• XLogP: 2.70
• TPSA: 130.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.50
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate?

The IUPAC name of methyl 4-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate (CID 70792225) is methyl 4-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate.

What is the SMILES notation for methyl 4-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate?

The canonical SMILES for methyl 4-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2[C@@H]3CC[C@H]2CC(Nc2c(C(N)=O)cnc4[nH]ccc24)C3)cc1.

What is the InChIKey of methyl 4-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate?

The InChIKey is HCFXBSGVCWOMPC-ALOPSCKCSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-33-24(32)14-4-2-13(3-5-14)23(31)29-16-6-7-17(29)11-15(10-16)28-20-18-8-9-26-22(18)27-12-19(20)21(25)30/h2-5,8-9,12,15-17H,6-7,10-11H2,1H3,(H2,25,30)(H2,26,27,28)/t15?,16-,17+.

What are the key properties of methyl 4-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate?

methyl 4-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate has a molecular weight of 447.50 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate is sourced from PubChem (CID 70792225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).