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

C28H37N5O6 — CID 90460303

IUPACtert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl]amino]ethyl]carbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1nn(C2CCCCO2)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc12
InChIInChI=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
InChIKeyLHMBMJQPFRCVBE-UHFFFAOYSA-N
MW539.63 g/mol
LogP5.73
Rot. Bonds9

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 Nametert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl]amino]ethyl]carbamate
PubChem CID90460303
Molecular FormulaC28H37N5O6
Molecular Weight539.63 g/mol
Exact Mass539.27
IUPAC Nametert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl]amino]ethyl]carbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1nn(C2CCCCO2)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc12
InChIInChI=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
InChIKeyLHMBMJQPFRCVBE-UHFFFAOYSA-N
XLogP5.73
TPSA112.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).