tert-butyl (2R)-2-[[4-chloro-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate

C25H35ClN4O5 — CID 59494184

About tert-butyl (2R)-2-[[4-chloro-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate

tert-butyl (2R)-2-[[4-chloro-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate (PubChem CID 59494184) has the molecular formula C25H35ClN4O5 and a molecular weight of 507.03 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-chloro-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[4-chloro-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
• PubChem CID: 59494184
• Molecular Formula: C25H35ClN4O5
• Molecular Weight: 507.03 g/mol
• Exact Mass: 506.23
• IUPAC Name: tert-butyl (2R)-2-[[4-chloro-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
• SMILES: COCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCO2)C2CC2)c2c(Cl)ccnc21
• InChI: InChI=1S/C25H35ClN4O5/c1-25(2,3)35-24(32)29-11-13-34-20(16-29)23(31)30(18-6-7-18)15-17-14-28(10-5-12-33-4)22-21(17)19(26)8-9-27-22/h8-9,14,18,20H,5-7,10-13,15-16H2,1-4H3/t20-/m1/s1
• InChIKey: YXLUARITEBVLCO-HXUWFJFHSA-N
• XLogP: 3.85
• TPSA: 86.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.03
LogP ≤ 5	3.85
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-[[4-chloro-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[4-chloro-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate (CID 59494184) is tert-butyl (2R)-2-[[4-chloro-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[[4-chloro-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[[4-chloro-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate is COCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCO2)C2CC2)c2c(Cl)ccnc21.

What is the InChIKey of tert-butyl (2R)-2-[[4-chloro-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate?

The InChIKey is YXLUARITEBVLCO-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H35ClN4O5/c1-25(2,3)35-24(32)29-11-13-34-20(16-29)23(31)30(18-6-7-18)15-17-14-28(10-5-12-33-4)22-21(17)19(26)8-9-27-22/h8-9,14,18,20H,5-7,10-13,15-16H2,1-4H3/t20-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[4-chloro-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate?

tert-butyl (2R)-2-[[4-chloro-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate has a molecular weight of 507.03 g/mol, XLogP of 3.85, 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-[[4-chloro-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate is sourced from PubChem (CID 59494184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).