tert-butyl 2-[1-[(4-bromo-7-nitroisoquinolin-6-yl)methyl]piperidin-4-yl]acetate

C21H26BrN3O4 — CID 159162977

IUPACtert-butyl 2-[1-[(4-bromo-7-nitroisoquinolin-6-yl)methyl]piperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCN(Cc2cc3c(Br)cncc3cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H26BrN3O4/c1-21(2,3)29-20(26)8-14-4-6-24(7-5-14)13-16-9-17-15(10-19(16)25(27)28)11-23-12-18(17)22/h9-12,14H,4-8,13H2,1-3H3
InChIKeyMWPBHWXSPBRBNN-UHFFFAOYSA-N
MW464.36 g/mol
LogP4.85
Rot. Bonds5

About tert-butyl 2-[1-[(4-bromo-7-nitroisoquinolin-6-yl)methyl]piperidin-4-yl]acetate

tert-butyl 2-[1-[(4-bromo-7-nitroisoquinolin-6-yl)methyl]piperidin-4-yl]acetate (PubChem CID 159162977) has the molecular formula C21H26BrN3O4 and a molecular weight of 464.36 g/mol. Its IUPAC name is tert-butyl 2-[1-[(4-bromo-7-nitroisoquinolin-6-yl)methyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[(4-bromo-7-nitroisoquinolin-6-yl)methyl]piperidin-4-yl]acetate
PubChem CID159162977
Molecular FormulaC21H26BrN3O4
Molecular Weight464.36 g/mol
Exact Mass463.11
IUPAC Nametert-butyl 2-[1-[(4-bromo-7-nitroisoquinolin-6-yl)methyl]piperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCN(Cc2cc3c(Br)cncc3cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H26BrN3O4/c1-21(2,3)29-20(26)8-14-4-6-24(7-5-14)13-16-9-17-15(10-19(16)25(27)28)11-23-12-18(17)22/h9-12,14H,4-8,13H2,1-3H3
InChIKeyMWPBHWXSPBRBNN-UHFFFAOYSA-N
XLogP4.85
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[1-[(4-bromo-7-nitroisoquinolin-6-yl)methyl]piperidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[(4-bromo-7-nitroisoquinolin-6-yl)methyl]piperidin-4-yl]acetate (CID 159162977) is tert-butyl 2-[1-[(4-bromo-7-nitroisoquinolin-6-yl)methyl]piperidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[(4-bromo-7-nitroisoquinolin-6-yl)methyl]piperidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[(4-bromo-7-nitroisoquinolin-6-yl)methyl]piperidin-4-yl]acetate is CC(C)(C)OC(=O)CC1CCN(Cc2cc3c(Br)cncc3cc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 2-[1-[(4-bromo-7-nitroisoquinolin-6-yl)methyl]piperidin-4-yl]acetate?
The InChIKey is MWPBHWXSPBRBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O4/c1-21(2,3)29-20(26)8-14-4-6-24(7-5-14)13-16-9-17-15(10-19(16)25(27)28)11-23-12-18(17)22/h9-12,14H,4-8,13H2,1-3H3.
What are the key properties of tert-butyl 2-[1-[(4-bromo-7-nitroisoquinolin-6-yl)methyl]piperidin-4-yl]acetate?
tert-butyl 2-[1-[(4-bromo-7-nitroisoquinolin-6-yl)methyl]piperidin-4-yl]acetate has a molecular weight of 464.36 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[(4-bromo-7-nitroisoquinolin-6-yl)methyl]piperidin-4-yl]acetate is sourced from PubChem (CID 159162977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).