tert-butyl 7-[6-chloro-3-[2-(2-methyl-6-oxomorpholin-4-yl)ethylcarbamoyl]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C28H33ClN6O7 — CID 177250807

About tert-butyl 7-[6-chloro-3-[2-(2-methyl-6-oxomorpholin-4-yl)ethylcarbamoyl]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate

tert-butyl 7-[6-chloro-3-[2-(2-methyl-6-oxomorpholin-4-yl)ethylcarbamoyl]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 177250807) has the molecular formula C28H33ClN6O7 and a molecular weight of 601.06 g/mol. Its IUPAC name is tert-butyl 7-[6-chloro-3-[2-(2-methyl-6-oxomorpholin-4-yl)ethylcarbamoyl]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[6-chloro-3-[2-(2-methyl-6-oxomorpholin-4-yl)ethylcarbamoyl]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
• PubChem CID: 177250807
• Molecular Formula: C28H33ClN6O7
• Molecular Weight: 601.06 g/mol
• Exact Mass: 600.21
• IUPAC Name: tert-butyl 7-[6-chloro-3-[2-(2-methyl-6-oxomorpholin-4-yl)ethylcarbamoyl]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
• SMILES: COc1cc2c(cc1-n1nc(C(=O)NCCN3CC(=O)OC(C)C3)c3cnc(Cl)cc31)OCCN2C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H33ClN6O7/c1-16-14-33(15-24(36)41-16)7-6-30-26(37)25-17-13-31-23(29)12-18(17)35(32-25)20-11-22-19(10-21(20)39-5)34(8-9-40-22)27(38)42-28(2,3)4/h10-13,16H,6-9,14-15H2,1-5H3,(H,30,37)
• InChIKey: DRQUBBSZIBXBMJ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 137.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.06
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-chloro-3-[2-(2-methyl-6-oxomorpholin-4-yl)ethylcarbamoyl]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate?

The IUPAC name of tert-butyl 7-[6-chloro-3-[2-(2-methyl-6-oxomorpholin-4-yl)ethylcarbamoyl]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 177250807) is tert-butyl 7-[6-chloro-3-[2-(2-methyl-6-oxomorpholin-4-yl)ethylcarbamoyl]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

What is the SMILES notation for tert-butyl 7-[6-chloro-3-[2-(2-methyl-6-oxomorpholin-4-yl)ethylcarbamoyl]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate?

The canonical SMILES for tert-butyl 7-[6-chloro-3-[2-(2-methyl-6-oxomorpholin-4-yl)ethylcarbamoyl]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate is COc1cc2c(cc1-n1nc(C(=O)NCCN3CC(=O)OC(C)C3)c3cnc(Cl)cc31)OCCN2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 7-[6-chloro-3-[2-(2-methyl-6-oxomorpholin-4-yl)ethylcarbamoyl]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate?

The InChIKey is DRQUBBSZIBXBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O7/c1-16-14-33(15-24(36)41-16)7-6-30-26(37)25-17-13-31-23(29)12-18(17)35(32-25)20-11-22-19(10-21(20)39-5)34(8-9-40-22)27(38)42-28(2,3)4/h10-13,16H,6-9,14-15H2,1-5H3,(H,30,37).

What are the key properties of tert-butyl 7-[6-chloro-3-[2-(2-methyl-6-oxomorpholin-4-yl)ethylcarbamoyl]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate?

tert-butyl 7-[6-chloro-3-[2-(2-methyl-6-oxomorpholin-4-yl)ethylcarbamoyl]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 601.06 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[6-chloro-3-[2-(2-methyl-6-oxomorpholin-4-yl)ethylcarbamoyl]pyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 177250807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).