tert-butyl N-[5-bromo-6-[3-(1,3-dihydroxyisoindol-2-yl)propoxy]-2-pyridinyl]carbamate

C21H24BrN3O5 — CID 166521476

IUPACtert-butyl N-[5-bromo-6-[3-(1,3-dihydroxyisoindol-2-yl)propoxy]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Br)c(OCCCn2c(O)c3ccccc3c2O)n1
InChIInChI=1S/C21H24BrN3O5/c1-21(2,3)30-20(28)24-16-10-9-15(22)17(23-16)29-12-6-11-25-18(26)13-7-4-5-8-14(13)19(25)27/h4-5,7-10,26-27H,6,11-12H2,1-3H3,(H,23,24,28)
InChIKeyNIGUFGWUQOUNLN-UHFFFAOYSA-N
MW478.34 g/mol
LogP5.03
Rot. Bonds6

About tert-butyl N-[5-bromo-6-[3-(1,3-dihydroxyisoindol-2-yl)propoxy]-2-pyridinyl]carbamate

tert-butyl N-[5-bromo-6-[3-(1,3-dihydroxyisoindol-2-yl)propoxy]-2-pyridinyl]carbamate (PubChem CID 166521476) has the molecular formula C21H24BrN3O5 and a molecular weight of 478.34 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-6-[3-(1,3-dihydroxyisoindol-2-yl)propoxy]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-bromo-6-[3-(1,3-dihydroxyisoindol-2-yl)propoxy]-2-pyridinyl]carbamate
PubChem CID166521476
Molecular FormulaC21H24BrN3O5
Molecular Weight478.34 g/mol
Exact Mass477.09
IUPAC Nametert-butyl N-[5-bromo-6-[3-(1,3-dihydroxyisoindol-2-yl)propoxy]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Br)c(OCCCn2c(O)c3ccccc3c2O)n1
InChIInChI=1S/C21H24BrN3O5/c1-21(2,3)30-20(28)24-16-10-9-15(22)17(23-16)29-12-6-11-25-18(26)13-7-4-5-8-14(13)19(25)27/h4-5,7-10,26-27H,6,11-12H2,1-3H3,(H,23,24,28)
InChIKeyNIGUFGWUQOUNLN-UHFFFAOYSA-N
XLogP5.03
TPSA105.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.34
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(5-bromo-6-methoxy-2-pyridinyl)carbamate
CID 156516754
2-[3-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]acetic acid
CID 68842909
tert-butyl N-(5-bromo-6-nitro-2-pyridinyl)carbamate
CID 56924569
tert-butyl N-[4-(hydroxymethyl)quinolin-2-yl]carbamate
CID 118669396
tert-butyl N-(4-acetylquinolin-2-yl)carbamate
CID 118689136
tert-butyl N-[1-(2-methoxyethyl)-6-oxopyridazin-3-yl]carbamate
CID 162363860
tert-butyl N-[6-(2-hydroxyethyl)-2-pyridinyl]carbamate
CID 22347558
tert-butyl N-[4-(2-bromophenyl)-2-pyridinyl]carbamate
CID 173234410
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-[5-(aminomethyl)-6-methyl-2-pyridinyl]carbamate
CID 10681361
tert-butyl N-[6-[(dimethylamino)methyl]-2-pyridinyl]carbamate
CID 178156276
tert-butyl N-[6-[(pyridin-2-ylmethylamino)methyl]-2-pyridinyl]carbamate
CID 166911253

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-6-[3-(1,3-dihydroxyisoindol-2-yl)propoxy]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-bromo-6-[3-(1,3-dihydroxyisoindol-2-yl)propoxy]-2-pyridinyl]carbamate (CID 166521476) is tert-butyl N-[5-bromo-6-[3-(1,3-dihydroxyisoindol-2-yl)propoxy]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-bromo-6-[3-(1,3-dihydroxyisoindol-2-yl)propoxy]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-bromo-6-[3-(1,3-dihydroxyisoindol-2-yl)propoxy]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Br)c(OCCCn2c(O)c3ccccc3c2O)n1.
What is the InChIKey of tert-butyl N-[5-bromo-6-[3-(1,3-dihydroxyisoindol-2-yl)propoxy]-2-pyridinyl]carbamate?
The InChIKey is NIGUFGWUQOUNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O5/c1-21(2,3)30-20(28)24-16-10-9-15(22)17(23-16)29-12-6-11-25-18(26)13-7-4-5-8-14(13)19(25)27/h4-5,7-10,26-27H,6,11-12H2,1-3H3,(H,23,24,28).
What are the key properties of tert-butyl N-[5-bromo-6-[3-(1,3-dihydroxyisoindol-2-yl)propoxy]-2-pyridinyl]carbamate?
tert-butyl N-[5-bromo-6-[3-(1,3-dihydroxyisoindol-2-yl)propoxy]-2-pyridinyl]carbamate has a molecular weight of 478.34 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-bromo-6-[3-(1,3-dihydroxyisoindol-2-yl)propoxy]-2-pyridinyl]carbamate is sourced from PubChem (CID 166521476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).