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

C30H37N5O5 — CID 98296423

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

methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 98296423) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 98296423
• Molecular Formula: C30H37N5O5
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.28
• IUPAC Name: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NC3CCN(C(C)=O)CC3)cnc2n1CCCc1ccccc1
• InChI: InChI=1S/C30H37N5O5/c1-20(36)34-15-12-22(13-16-34)32-23-18-24-26(33-29(37)25-11-7-17-40-25)27(30(38)39-2)35(28(24)31-19-23)14-6-10-21-8-4-3-5-9-21/h3-5,8-9,18-19,22,25,32H,6-7,10-17H2,1-2H3,(H,33,37)/t25-/m1/s1
• InChIKey: JHYRTJIAYJYKSP-RUZDIDTESA-N
• XLogP: 4.00
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	4.00
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-[[(2R)-oxolane-2-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 98296423) is methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

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

The canonical SMILES for methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NC3CCN(C(C)=O)CC3)cnc2n1CCCc1ccccc1.

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

The InChIKey is JHYRTJIAYJYKSP-RUZDIDTESA-N. The full InChI is InChI=1S/C30H37N5O5/c1-20(36)34-15-12-22(13-16-34)32-23-18-24-26(33-29(37)25-11-7-17-40-25)27(30(38)39-2)35(28(24)31-19-23)14-6-10-21-8-4-3-5-9-21/h3-5,8-9,18-19,22,25,32H,6-7,10-17H2,1-2H3,(H,33,37)/t25-/m1/s1.

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

methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 547.66 g/mol, XLogP of 4.00, 9 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-[[(2R)-oxolane-2-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 98296423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).