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

C26H32N4O5 — CID 45163008

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

methyl 5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45163008) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is methyl 5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 45163008
• Molecular Formula: C26H32N4O5
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.24
• IUPAC Name: methyl 5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C2CCCO2)c2cc(NC(C)CO)cnc2n1CCCc1ccccc1
• InChI: InChI=1S/C26H32N4O5/c1-17(16-31)28-19-14-20-22(29-25(32)21-11-7-13-35-21)23(26(33)34-2)30(24(20)27-15-19)12-6-10-18-8-4-3-5-9-18/h3-5,8-9,14-15,17,21,28,31H,6-7,10-13,16H2,1-2H3,(H,29,32)
• InChIKey: KFOUMZDNYWOFHB-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 114.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45163008) is methyl 5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

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

The canonical SMILES for methyl 5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)C2CCCO2)c2cc(NC(C)CO)cnc2n1CCCc1ccccc1.

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

The InChIKey is KFOUMZDNYWOFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-17(16-31)28-19-14-20-22(29-25(32)21-11-7-13-35-21)23(26(33)34-2)30(24(20)27-15-19)12-6-10-18-8-4-3-5-9-18/h3-5,8-9,14-15,17,21,28,31H,6-7,10-13,16H2,1-2H3,(H,29,32).

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

methyl 5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 480.57 g/mol, XLogP of 3.37, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45163008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).