tert-butyl 7-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C31H36N6O3 — CID 150657373

About tert-butyl 7-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 150657373) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is tert-butyl 7-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 150657373
• Molecular Formula: C31H36N6O3
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.28
• IUPAC Name: tert-butyl 7-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: Cc1cc(-c2cnc3[nH]cc(-c4cnc5c(c4)N(C(=O)OC(C)(C)C)CCO5)c3c2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C31H36N6O3/c1-20-14-21(6-7-26(20)36-10-8-35(5)9-11-36)22-15-24-25(19-33-28(24)32-17-22)23-16-27-29(34-18-23)39-13-12-37(27)30(38)40-31(2,3)4/h6-7,14-19H,8-13H2,1-5H3,(H,32,33)
• InChIKey: JDDFGCCYTSSYDQ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 86.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The IUPAC name of tert-butyl 7-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 150657373) is tert-butyl 7-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1cc(-c2cnc3[nH]cc(-c4cnc5c(c4)N(C(=O)OC(C)(C)C)CCO5)c3c2)ccc1N1CCN(C)CC1.

What is the InChIKey of tert-butyl 7-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The InChIKey is JDDFGCCYTSSYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-20-14-21(6-7-26(20)36-10-8-35(5)9-11-36)22-15-24-25(19-33-28(24)32-17-22)23-16-27-29(34-18-23)39-13-12-37(27)30(38)40-31(2,3)4/h6-7,14-19H,8-13H2,1-5H3,(H,32,33).

What are the key properties of tert-butyl 7-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

tert-butyl 7-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 540.67 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 150657373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).