methyl 5-(2,3-dihydroxypropylamino)-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C26H32N4O6 — CID 45163664

About methyl 5-(2,3-dihydroxypropylamino)-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-(2,3-dihydroxypropylamino)-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45163664) has the molecular formula C26H32N4O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is methyl 5-(2,3-dihydroxypropylamino)-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(2,3-dihydroxypropylamino)-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 45163664
• Molecular Formula: C26H32N4O6
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.23
• IUPAC Name: methyl 5-(2,3-dihydroxypropylamino)-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C2CCOC2)c2cc(NCC(O)CO)cnc2n1CCCc1ccccc1
• InChI: InChI=1S/C26H32N4O6/c1-35-26(34)23-22(29-25(33)18-9-11-36-16-18)21-12-19(27-14-20(32)15-31)13-28-24(21)30(23)10-5-8-17-6-3-2-4-7-17/h2-4,6-7,12-13,18,20,27,31-32H,5,8-11,14-16H2,1H3,(H,29,33)
• InChIKey: OAYBJGAMJAZNEN-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 134.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 5-(2,3-dihydroxypropylamino)-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45163664) is methyl 5-(2,3-dihydroxypropylamino)-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

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

The canonical SMILES for methyl 5-(2,3-dihydroxypropylamino)-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)C2CCOC2)c2cc(NCC(O)CO)cnc2n1CCCc1ccccc1.

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

The InChIKey is OAYBJGAMJAZNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6/c1-35-26(34)23-22(29-25(33)18-9-11-36-16-18)21-12-19(27-14-20(32)15-31)13-28-24(21)30(23)10-5-8-17-6-3-2-4-7-17/h2-4,6-7,12-13,18,20,27,31-32H,5,8-11,14-16H2,1H3,(H,29,33).

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

methyl 5-(2,3-dihydroxypropylamino)-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 496.56 g/mol, XLogP of 2.20, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(2,3-dihydroxypropylamino)-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45163664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).