methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C29H35N5O5 — CID 26224912

About methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26224912) has the molecular formula C29H35N5O5 and a molecular weight of 533.63 g/mol. Its IUPAC name is methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 26224912
• Molecular Formula: C29H35N5O5
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.26
• IUPAC Name: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NC3CCN(C(C)=O)CC3)cnc2n1CCc1ccccc1
• InChI: InChI=1S/C29H35N5O5/c1-19(35)33-13-11-21(12-14-33)31-22-17-23-25(32-28(36)24-9-6-16-39-24)26(29(37)38-2)34(27(23)30-18-22)15-10-20-7-4-3-5-8-20/h3-5,7-8,17-18,21,24,31H,6,9-16H2,1-2H3,(H,32,36)/t24-/m0/s1
• InChIKey: BNEAGOBBDMSMGN-DEOSSOPVSA-N
• XLogP: 3.61
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26224912) is methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NC3CCN(C(C)=O)CC3)cnc2n1CCc1ccccc1.

What is the InChIKey of methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is BNEAGOBBDMSMGN-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H35N5O5/c1-19(35)33-13-11-21(12-14-33)31-22-17-23-25(32-28(36)24-9-6-16-39-24)26(29(37)38-2)34(27(23)30-18-22)15-10-20-7-4-3-5-8-20/h3-5,7-8,17-18,21,24,31H,6,9-16H2,1-2H3,(H,32,36)/t24-/m0/s1.

What are the key properties of methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 533.63 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26224912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).