tert-butyl 5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylate

C30H34BrN5O4 — CID 140941283

About tert-butyl 5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylate

tert-butyl 5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylate (PubChem CID 140941283) has the molecular formula C30H34BrN5O4 and a molecular weight of 608.54 g/mol. Its IUPAC name is tert-butyl 5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylate
• PubChem CID: 140941283
• Molecular Formula: C30H34BrN5O4
• Molecular Weight: 608.54 g/mol
• Exact Mass: 607.18
• IUPAC Name: tert-butyl 5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1c(-c2nn(C(=O)OC(C)(C)C)c3cc(Br)ccc23)nc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C30H34BrN5O4/c1-29(2,3)39-27(37)35-23-14-15-34(17-19-10-8-7-9-11-19)18-22(23)32-26(35)25-21-13-12-20(31)16-24(21)36(33-25)28(38)40-30(4,5)6/h7-13,16H,14-15,17-18H2,1-6H3
• InChIKey: UUTZTYSSGMLGCD-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 91.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.54
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylate (CID 140941283) is tert-butyl 5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2nn(C(=O)OC(C)(C)C)c3cc(Br)ccc23)nc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of tert-butyl 5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylate?

The InChIKey is UUTZTYSSGMLGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrN5O4/c1-29(2,3)39-27(37)35-23-14-15-34(17-19-10-8-7-9-11-19)18-22(23)32-26(35)25-21-13-12-20(31)16-24(21)36(33-25)28(38)40-30(4,5)6/h7-13,16H,14-15,17-18H2,1-6H3.

What are the key properties of tert-butyl 5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylate?

tert-butyl 5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylate has a molecular weight of 608.54 g/mol, XLogP of 6.79, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-benzyl-2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-1-carboxylate is sourced from PubChem (CID 140941283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).