tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl]amino]ethyl]carbamate

C28H37N5O6 — CID 90460303

About tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl]amino]ethyl]carbamate

tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl]amino]ethyl]carbamate (PubChem CID 90460303) has the molecular formula C28H37N5O6 and a molecular weight of 539.63 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl]amino]ethyl]carbamate
• PubChem CID: 90460303
• Molecular Formula: C28H37N5O6
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.27
• IUPAC Name: tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl]amino]ethyl]carbamate
• SMILES: CN(CCN(C)C(=O)OC(C)(C)C)Cc1nn(C2CCCCO2)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc12
• InChI: InChI=1S/C28H37N5O6/c1-28(2,3)39-27(34)31(5)16-15-30(4)19-24-23-18-22(38-21-11-9-20(10-12-21)33(35)36)13-14-25(23)32(29-24)26-8-6-7-17-37-26/h9-14,18,26H,6-8,15-17,19H2,1-5H3
• InChIKey: LHMBMJQPFRCVBE-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 112.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl]amino]ethyl]carbamate (CID 90460303) is tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl]amino]ethyl]carbamate is CN(CCN(C)C(=O)OC(C)(C)C)Cc1nn(C2CCCCO2)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc12.

What is the InChIKey of tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl]amino]ethyl]carbamate?

The InChIKey is LHMBMJQPFRCVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O6/c1-28(2,3)39-27(34)31(5)16-15-30(4)19-24-23-18-22(38-21-11-9-20(10-12-21)33(35)36)13-14-25(23)32(29-24)26-8-6-7-17-37-26/h9-14,18,26H,6-8,15-17,19H2,1-5H3.

What are the key properties of tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl]amino]ethyl]carbamate?

tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl]amino]ethyl]carbamate has a molecular weight of 539.63 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl]amino]ethyl]carbamate is sourced from PubChem (CID 90460303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).