tert-butyl 4-chloro-7-[[5-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate

C24H30ClN5O5 — CID 164926719

About tert-butyl 4-chloro-7-[[5-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate

tert-butyl 4-chloro-7-[[5-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 164926719) has the molecular formula C24H30ClN5O5 and a molecular weight of 503.99 g/mol. Its IUPAC name is tert-butyl 4-chloro-7-[[5-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-7-[[5-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate
• PubChem CID: 164926719
• Molecular Formula: C24H30ClN5O5
• Molecular Weight: 503.99 g/mol
• Exact Mass: 503.19
• IUPAC Name: tert-butyl 4-chloro-7-[[5-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1Cc2c(Cl)ncc(Nc3ccc(N4CCOC(C(C)(C)O)C4)cn3)c2C1=O
• InChI: InChI=1S/C24H30ClN5O5/c1-23(2,3)35-22(32)30-12-15-19(21(30)31)16(11-27-20(15)25)28-18-7-6-14(10-26-18)29-8-9-34-17(13-29)24(4,5)33/h6-7,10-11,17,33H,8-9,12-13H2,1-5H3,(H,26,28)
• InChIKey: LEFWCWXUKHUFJL-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 117.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.99
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-7-[[5-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 4-chloro-7-[[5-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate (CID 164926719) is tert-butyl 4-chloro-7-[[5-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 4-chloro-7-[[5-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 4-chloro-7-[[5-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1Cc2c(Cl)ncc(Nc3ccc(N4CCOC(C(C)(C)O)C4)cn3)c2C1=O.

What is the InChIKey of tert-butyl 4-chloro-7-[[5-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate?

The InChIKey is LEFWCWXUKHUFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O5/c1-23(2,3)35-22(32)30-12-15-19(21(30)31)16(11-27-20(15)25)28-18-7-6-14(10-26-18)29-8-9-34-17(13-29)24(4,5)33/h6-7,10-11,17,33H,8-9,12-13H2,1-5H3,(H,26,28).

What are the key properties of tert-butyl 4-chloro-7-[[5-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate?

tert-butyl 4-chloro-7-[[5-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 503.99 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-chloro-7-[[5-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 164926719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).