(1-acetamido-2-methylpropan-2-yl) 2-[(3,5-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate

C23H33N5O4 — CID 90012701

About (1-acetamido-2-methylpropan-2-yl) 2-[(3,5-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate

(1-acetamido-2-methylpropan-2-yl) 2-[(3,5-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 90012701) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is (1-acetamido-2-methylpropan-2-yl) 2-[(3,5-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

• Compound Name: (1-acetamido-2-methylpropan-2-yl) 2-[(3,5-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate
• PubChem CID: 90012701
• Molecular Formula: C23H33N5O4
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.25
• IUPAC Name: (1-acetamido-2-methylpropan-2-yl) 2-[(3,5-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate
• SMILES: CC(=O)NCC(C)(C)OC(=O)N1CCC2(CC1)CC2CNC(=O)N1C=C2C=CNC=C2C1
• InChI: InChI=1S/C23H33N5O4/c1-16(29)26-15-22(2,3)32-21(31)27-8-5-23(6-9-27)10-19(23)12-25-20(30)28-13-17-4-7-24-11-18(17)14-28/h4,7,11,13,19,24H,5-6,8-10,12,14-15H2,1-3H3,(H,25,30)(H,26,29)
• InChIKey: VMTPCBGYVMTGGL-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1-acetamido-2-methylpropan-2-yl) 2-[(3,5-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate?

The IUPAC name of (1-acetamido-2-methylpropan-2-yl) 2-[(3,5-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate (CID 90012701) is (1-acetamido-2-methylpropan-2-yl) 2-[(3,5-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate.

What is the SMILES notation for (1-acetamido-2-methylpropan-2-yl) 2-[(3,5-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate?

The canonical SMILES for (1-acetamido-2-methylpropan-2-yl) 2-[(3,5-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate is CC(=O)NCC(C)(C)OC(=O)N1CCC2(CC1)CC2CNC(=O)N1C=C2C=CNC=C2C1.

What is the InChIKey of (1-acetamido-2-methylpropan-2-yl) 2-[(3,5-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate?

The InChIKey is VMTPCBGYVMTGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-16(29)26-15-22(2,3)32-21(31)27-8-5-23(6-9-27)10-19(23)12-25-20(30)28-13-17-4-7-24-11-18(17)14-28/h4,7,11,13,19,24H,5-6,8-10,12,14-15H2,1-3H3,(H,25,30)(H,26,29).

What are the key properties of (1-acetamido-2-methylpropan-2-yl) 2-[(3,5-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate?

(1-acetamido-2-methylpropan-2-yl) 2-[(3,5-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 443.55 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1-acetamido-2-methylpropan-2-yl) 2-[(3,5-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 90012701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).