methyl 1-benzyl-5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

C26H32N4O5 — CID 45159511

About methyl 1-benzyl-5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 1-benzyl-5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45159511) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is methyl 1-benzyl-5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-benzyl-5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 45159511
• Molecular Formula: C26H32N4O5
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.24
• IUPAC Name: methyl 1-benzyl-5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C2CCCO2)c2cc(NC(C)C(C)(C)O)cnc2n1Cc1ccccc1
• InChI: InChI=1S/C26H32N4O5/c1-16(26(2,3)33)28-18-13-19-21(29-24(31)20-11-8-12-35-20)22(25(32)34-4)30(23(19)27-14-18)15-17-9-6-5-7-10-17/h5-7,9-10,13-14,16,20,28,33H,8,11-12,15H2,1-4H3,(H,29,31)
• InChIKey: URRBLYXXMGMQTC-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 114.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 1-benzyl-5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45159511) is methyl 1-benzyl-5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

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

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

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

The InChIKey is URRBLYXXMGMQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-16(26(2,3)33)28-18-13-19-21(29-24(31)20-11-8-12-35-20)22(25(32)34-4)30(23(19)27-14-18)15-17-9-6-5-7-10-17/h5-7,9-10,13-14,16,20,28,33H,8,11-12,15H2,1-4H3,(H,29,31).

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

methyl 1-benzyl-5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 480.57 g/mol, XLogP of 3.56, 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-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45159511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).