tert-butyl (2R)-2-[cyclopropyl-[[1-(3-methoxypropyl)-7-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate

C26H38N4O5 — CID 59494863

About tert-butyl (2R)-2-[cyclopropyl-[[1-(3-methoxypropyl)-7-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate

tert-butyl (2R)-2-[cyclopropyl-[[1-(3-methoxypropyl)-7-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate (PubChem CID 59494863) has the molecular formula C26H38N4O5 and a molecular weight of 486.61 g/mol. Its IUPAC name is tert-butyl (2R)-2-[cyclopropyl-[[1-(3-methoxypropyl)-7-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[cyclopropyl-[[1-(3-methoxypropyl)-7-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate
• PubChem CID: 59494863
• Molecular Formula: C26H38N4O5
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.28
• IUPAC Name: tert-butyl (2R)-2-[cyclopropyl-[[1-(3-methoxypropyl)-7-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate
• SMILES: COCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCO2)C2CC2)c2nccc(C)c21
• InChI: InChI=1S/C26H38N4O5/c1-18-9-10-27-22-19(15-28(23(18)22)11-6-13-33-5)16-30(20-7-8-20)24(31)21-17-29(12-14-34-21)25(32)35-26(2,3)4/h9-10,15,20-21H,6-8,11-14,16-17H2,1-5H3/t21-/m1/s1
• InChIKey: MWHXTDCHFRCCSF-OAQYLSRUSA-N
• XLogP: 3.51
• TPSA: 86.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[cyclopropyl-[[1-(3-methoxypropyl)-7-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[cyclopropyl-[[1-(3-methoxypropyl)-7-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate (CID 59494863) is tert-butyl (2R)-2-[cyclopropyl-[[1-(3-methoxypropyl)-7-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[cyclopropyl-[[1-(3-methoxypropyl)-7-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[cyclopropyl-[[1-(3-methoxypropyl)-7-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate is COCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCO2)C2CC2)c2nccc(C)c21.

What is the InChIKey of tert-butyl (2R)-2-[cyclopropyl-[[1-(3-methoxypropyl)-7-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate?

The InChIKey is MWHXTDCHFRCCSF-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H38N4O5/c1-18-9-10-27-22-19(15-28(23(18)22)11-6-13-33-5)16-30(20-7-8-20)24(31)21-17-29(12-14-34-21)25(32)35-26(2,3)4/h9-10,15,20-21H,6-8,11-14,16-17H2,1-5H3/t21-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[cyclopropyl-[[1-(3-methoxypropyl)-7-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate?

tert-butyl (2R)-2-[cyclopropyl-[[1-(3-methoxypropyl)-7-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate has a molecular weight of 486.61 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[cyclopropyl-[[1-(3-methoxypropyl)-7-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate is sourced from PubChem (CID 59494863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).