methyl 5-(oxan-4-ylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C27H32N4O5 — CID 45164675

About methyl 5-(oxan-4-ylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-(oxan-4-ylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45164675) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is methyl 5-(oxan-4-ylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(oxan-4-ylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 45164675
• Molecular Formula: C27H32N4O5
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.24
• IUPAC Name: methyl 5-(oxan-4-ylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C2CCCO2)c2cc(NC3CCOCC3)cnc2n1CCc1ccccc1
• InChI: InChI=1S/C27H32N4O5/c1-34-27(33)24-23(30-26(32)22-8-5-13-36-22)21-16-20(29-19-10-14-35-15-11-19)17-28-25(21)31(24)12-9-18-6-3-2-4-7-18/h2-4,6-7,16-17,19,22,29H,5,8-15H2,1H3,(H,30,32)
• InChIKey: CLDRGZNSMPCORL-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-(oxan-4-ylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 5-(oxan-4-ylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45164675) is methyl 5-(oxan-4-ylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-(oxan-4-ylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-(oxan-4-ylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)C2CCCO2)c2cc(NC3CCOCC3)cnc2n1CCc1ccccc1.

What is the InChIKey of methyl 5-(oxan-4-ylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is CLDRGZNSMPCORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-34-27(33)24-23(30-26(32)22-8-5-13-36-22)21-16-20(29-19-10-14-35-15-11-19)17-28-25(21)31(24)12-9-18-6-3-2-4-7-18/h2-4,6-7,16-17,19,22,29H,5,8-15H2,1H3,(H,30,32).

What are the key properties of methyl 5-(oxan-4-ylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 5-(oxan-4-ylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 492.58 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(oxan-4-ylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45164675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).