tert-butyl 7-[3-(2-aminoethoxycarbonylamino)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C23H27ClN6O6 — CID 171065254

About tert-butyl 7-[3-(2-aminoethoxycarbonylamino)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate

tert-butyl 7-[3-(2-aminoethoxycarbonylamino)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 171065254) has the molecular formula C23H27ClN6O6 and a molecular weight of 518.96 g/mol. Its IUPAC name is tert-butyl 7-[3-(2-aminoethoxycarbonylamino)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[3-(2-aminoethoxycarbonylamino)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
• PubChem CID: 171065254
• Molecular Formula: C23H27ClN6O6
• Molecular Weight: 518.96 g/mol
• Exact Mass: 518.17
• IUPAC Name: tert-butyl 7-[3-(2-aminoethoxycarbonylamino)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
• SMILES: COc1cc2c(cc1-n1nc(NC(=O)OCCN)c3cnc(Cl)cc31)OCCN2C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H27ClN6O6/c1-23(2,3)36-22(32)29-6-8-34-18-10-16(17(33-4)9-15(18)29)30-14-11-19(24)26-12-13(14)20(28-30)27-21(31)35-7-5-25/h9-12H,5-8,25H2,1-4H3,(H,27,28,31)
• InChIKey: MKCTYLQVFZSQKV-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 143.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.96
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[3-(2-aminoethoxycarbonylamino)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate?

The IUPAC name of tert-butyl 7-[3-(2-aminoethoxycarbonylamino)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 171065254) is tert-butyl 7-[3-(2-aminoethoxycarbonylamino)-6-chloropyrazolo[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-[3-(2-aminoethoxycarbonylamino)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate?

The canonical SMILES for tert-butyl 7-[3-(2-aminoethoxycarbonylamino)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate is COc1cc2c(cc1-n1nc(NC(=O)OCCN)c3cnc(Cl)cc31)OCCN2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 7-[3-(2-aminoethoxycarbonylamino)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate?

The InChIKey is MKCTYLQVFZSQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O6/c1-23(2,3)36-22(32)29-6-8-34-18-10-16(17(33-4)9-15(18)29)30-14-11-19(24)26-12-13(14)20(28-30)27-21(31)35-7-5-25/h9-12H,5-8,25H2,1-4H3,(H,27,28,31).

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

tert-butyl 7-[3-(2-aminoethoxycarbonylamino)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 518.96 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[3-(2-aminoethoxycarbonylamino)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 171065254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).