2,2-dimethylpropyl 2-[(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate

C22H30N4O3 — CID 130290365

About 2,2-dimethylpropyl 2-[(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate

2,2-dimethylpropyl 2-[(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 130290365) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 2-[(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate
• PubChem CID: 130290365
• Molecular Formula: C22H30N4O3
• Molecular Weight: 398.51 g/mol
• Exact Mass: 398.23
• IUPAC Name: 2,2-dimethylpropyl 2-[(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate
• SMILES: CC(C)(C)COC(=O)N1CCC2(CC1)CC2CNC(=O)c1cc2cnccc2[nH]1
• InChI: InChI=1S/C22H30N4O3/c1-21(2,3)14-29-20(28)26-8-5-22(6-9-26)11-16(22)13-24-19(27)18-10-15-12-23-7-4-17(15)25-18/h4,7,10,12,16,25H,5-6,8-9,11,13-14H2,1-3H3,(H,24,27)
• InChIKey: MUSPRPJZCRGBBD-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.51
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate?

The IUPAC name of 2,2-dimethylpropyl 2-[(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate (CID 130290365) is 2,2-dimethylpropyl 2-[(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate.

What is the SMILES notation for 2,2-dimethylpropyl 2-[(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate?

The canonical SMILES for 2,2-dimethylpropyl 2-[(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate is CC(C)(C)COC(=O)N1CCC2(CC1)CC2CNC(=O)c1cc2cnccc2[nH]1.

What is the InChIKey of 2,2-dimethylpropyl 2-[(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate?

The InChIKey is MUSPRPJZCRGBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-21(2,3)14-29-20(28)26-8-5-22(6-9-26)11-16(22)13-24-19(27)18-10-15-12-23-7-4-17(15)25-18/h4,7,10,12,16,25H,5-6,8-9,11,13-14H2,1-3H3,(H,24,27).

What are the key properties of 2,2-dimethylpropyl 2-[(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate?

2,2-dimethylpropyl 2-[(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 2-[(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 130290365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).