methyl 1-benzyl-5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

C24H28N4O5 — CID 45161202

About methyl 1-benzyl-5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 1-benzyl-5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45161202) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is methyl 1-benzyl-5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-benzyl-5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 45161202
• Molecular Formula: C24H28N4O5
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.21
• IUPAC Name: methyl 1-benzyl-5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C2CCCO2)c2cc(NC(C)CO)cnc2n1Cc1ccccc1
• InChI: InChI=1S/C24H28N4O5/c1-15(14-29)26-17-11-18-20(27-23(30)19-9-6-10-33-19)21(24(31)32-2)28(22(18)25-12-17)13-16-7-4-3-5-8-16/h3-5,7-8,11-12,15,19,26,29H,6,9-10,13-14H2,1-2H3,(H,27,30)
• InChIKey: LUTUCAXCYMPWLP-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 114.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 1-benzyl-5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45161202) is methyl 1-benzyl-5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 1-benzyl-5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 1-benzyl-5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)C2CCCO2)c2cc(NC(C)CO)cnc2n1Cc1ccccc1.

What is the InChIKey of methyl 1-benzyl-5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is LUTUCAXCYMPWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-15(14-29)26-17-11-18-20(27-23(30)19-9-6-10-33-19)21(24(31)32-2)28(22(18)25-12-17)13-16-7-4-3-5-8-16/h3-5,7-8,11-12,15,19,26,29H,6,9-10,13-14H2,1-2H3,(H,27,30).

What are the key properties of methyl 1-benzyl-5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 1-benzyl-5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 452.51 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-benzyl-5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45161202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).