tert-butyl (3R)-3-[[1-[(2S)-2-methoxypropyl]-5-nitroindazol-6-yl]amino]azepane-1-carboxylate

C22H33N5O5 — CID 141387339

IUPACtert-butyl (3R)-3-[[1-[(2S)-2-methoxypropyl]-5-nitroindazol-6-yl]amino]azepane-1-carboxylate
SMILESCO[C@@H](C)Cn1ncc2cc([N+](=O)[O-])c(N[C@@H]3CCCCN(C(=O)OC(C)(C)C)C3)cc21
InChIInChI=1S/C22H33N5O5/c1-15(31-5)13-26-19-11-18(20(27(29)30)10-16(19)12-23-26)24-17-8-6-7-9-25(14-17)21(28)32-22(2,3)4/h10-12,15,17,24H,6-9,13-14H2,1-5H3/t15-,17+/m0/s1
InChIKeyURIPOANHZILWFZ-DOTOQJQBSA-N
MW447.54 g/mol
LogP4.18
Rot. Bonds6

About tert-butyl (3R)-3-[[1-[(2S)-2-methoxypropyl]-5-nitroindazol-6-yl]amino]azepane-1-carboxylate

tert-butyl (3R)-3-[[1-[(2S)-2-methoxypropyl]-5-nitroindazol-6-yl]amino]azepane-1-carboxylate (PubChem CID 141387339) has the molecular formula C22H33N5O5 and a molecular weight of 447.54 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-[(2S)-2-methoxypropyl]-5-nitroindazol-6-yl]amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[1-[(2S)-2-methoxypropyl]-5-nitroindazol-6-yl]amino]azepane-1-carboxylate
PubChem CID141387339
Molecular FormulaC22H33N5O5
Molecular Weight447.54 g/mol
Exact Mass447.25
IUPAC Nametert-butyl (3R)-3-[[1-[(2S)-2-methoxypropyl]-5-nitroindazol-6-yl]amino]azepane-1-carboxylate
SMILESCO[C@@H](C)Cn1ncc2cc([N+](=O)[O-])c(N[C@@H]3CCCCN(C(=O)OC(C)(C)C)C3)cc21
InChIInChI=1S/C22H33N5O5/c1-15(31-5)13-26-19-11-18(20(27(29)30)10-16(19)12-23-26)24-17-8-6-7-9-25(14-17)21(28)32-22(2,3)4/h10-12,15,17,24H,6-9,13-14H2,1-5H3/t15-,17+/m0/s1
InChIKeyURIPOANHZILWFZ-DOTOQJQBSA-N
XLogP4.18
TPSA111.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[1-[(2S)-2-methoxypropyl]-5-nitroindazol-6-yl]amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[1-[(2S)-2-methoxypropyl]-5-nitroindazol-6-yl]amino]azepane-1-carboxylate (CID 141387339) is tert-butyl (3R)-3-[[1-[(2S)-2-methoxypropyl]-5-nitroindazol-6-yl]amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[1-[(2S)-2-methoxypropyl]-5-nitroindazol-6-yl]amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[1-[(2S)-2-methoxypropyl]-5-nitroindazol-6-yl]amino]azepane-1-carboxylate is CO[C@@H](C)Cn1ncc2cc([N+](=O)[O-])c(N[C@@H]3CCCCN(C(=O)OC(C)(C)C)C3)cc21.
What is the InChIKey of tert-butyl (3R)-3-[[1-[(2S)-2-methoxypropyl]-5-nitroindazol-6-yl]amino]azepane-1-carboxylate?
The InChIKey is URIPOANHZILWFZ-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H33N5O5/c1-15(31-5)13-26-19-11-18(20(27(29)30)10-16(19)12-23-26)24-17-8-6-7-9-25(14-17)21(28)32-22(2,3)4/h10-12,15,17,24H,6-9,13-14H2,1-5H3/t15-,17+/m0/s1.
What are the key properties of tert-butyl (3R)-3-[[1-[(2S)-2-methoxypropyl]-5-nitroindazol-6-yl]amino]azepane-1-carboxylate?
tert-butyl (3R)-3-[[1-[(2S)-2-methoxypropyl]-5-nitroindazol-6-yl]amino]azepane-1-carboxylate has a molecular weight of 447.54 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[1-[(2S)-2-methoxypropyl]-5-nitroindazol-6-yl]amino]azepane-1-carboxylate is sourced from PubChem (CID 141387339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).