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

C31H40N4O5 — CID 59494183

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

tert-butyl 2-[cyclopropyl-[[1-(3-methoxypropyl)-4-phenylpyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate (PubChem CID 59494183) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is tert-butyl 2-[cyclopropyl-[[1-(3-methoxypropyl)-4-phenylpyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[cyclopropyl-[[1-(3-methoxypropyl)-4-phenylpyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate
• PubChem CID: 59494183
• Molecular Formula: C31H40N4O5
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.30
• IUPAC Name: tert-butyl 2-[cyclopropyl-[[1-(3-methoxypropyl)-4-phenylpyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate
• SMILES: COCCCn1cc(CN(C(=O)C2CN(C(=O)OC(C)(C)C)CCO2)C2CC2)c2c(-c3ccccc3)ccnc21
• InChI: InChI=1S/C31H40N4O5/c1-31(2,3)40-30(37)34-16-18-39-26(21-34)29(36)35(24-11-12-24)20-23-19-33(15-8-17-38-4)28-27(23)25(13-14-32-28)22-9-6-5-7-10-22/h5-7,9-10,13-14,19,24,26H,8,11-12,15-18,20-21H2,1-4H3
• InChIKey: SIAAUSSWXKFLHV-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 86.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	4.87
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 2-[cyclopropyl-[[1-(3-methoxypropyl)-4-phenylpyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl 2-[cyclopropyl-[[1-(3-methoxypropyl)-4-phenylpyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate (CID 59494183) is tert-butyl 2-[cyclopropyl-[[1-(3-methoxypropyl)-4-phenylpyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate.

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

The canonical SMILES for tert-butyl 2-[cyclopropyl-[[1-(3-methoxypropyl)-4-phenylpyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate is COCCCn1cc(CN(C(=O)C2CN(C(=O)OC(C)(C)C)CCO2)C2CC2)c2c(-c3ccccc3)ccnc21.

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

The InChIKey is SIAAUSSWXKFLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O5/c1-31(2,3)40-30(37)34-16-18-39-26(21-34)29(36)35(24-11-12-24)20-23-19-33(15-8-17-38-4)28-27(23)25(13-14-32-28)22-9-6-5-7-10-22/h5-7,9-10,13-14,19,24,26H,8,11-12,15-18,20-21H2,1-4H3.

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

tert-butyl 2-[cyclopropyl-[[1-(3-methoxypropyl)-4-phenylpyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate has a molecular weight of 548.68 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[cyclopropyl-[[1-(3-methoxypropyl)-4-phenylpyrrolo[2,3-b]pyridin-3-yl]methyl]carbamoyl]morpholine-4-carboxylate is sourced from PubChem (CID 59494183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).