tert-butyl 3-[[(2S)-1-[7-bromo-4-(1H-1,2,4-triazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate

C23H28BrN5O3 — CID 170366910

IUPACtert-butyl 3-[[(2S)-1-[7-bromo-4-(1H-1,2,4-triazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOC[C@@H]1CCCN1c1cc(-c2ncn[nH]2)c2ccc(Br)cc2n1
InChIInChI=1S/C23H28BrN5O3/c1-23(2,3)32-21(30)8-10-31-13-16-5-4-9-29(16)20-12-18(22-25-14-26-28-22)17-7-6-15(24)11-19(17)27-20/h6-7,11-12,14,16H,4-5,8-10,13H2,1-3H3,(H,25,26,28)/t16-/m0/s1
InChIKeyUNFQCLVARFWBNM-INIZCTEOSA-N
MW502.41 g/mol
LogP4.50
Rot. Bonds7

About tert-butyl 3-[[(2S)-1-[7-bromo-4-(1H-1,2,4-triazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate

tert-butyl 3-[[(2S)-1-[7-bromo-4-(1H-1,2,4-triazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate (PubChem CID 170366910) has the molecular formula C23H28BrN5O3 and a molecular weight of 502.41 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-1-[7-bromo-4-(1H-1,2,4-triazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[(2S)-1-[7-bromo-4-(1H-1,2,4-triazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate
PubChem CID170366910
Molecular FormulaC23H28BrN5O3
Molecular Weight502.41 g/mol
Exact Mass501.14
IUPAC Nametert-butyl 3-[[(2S)-1-[7-bromo-4-(1H-1,2,4-triazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOC[C@@H]1CCCN1c1cc(-c2ncn[nH]2)c2ccc(Br)cc2n1
InChIInChI=1S/C23H28BrN5O3/c1-23(2,3)32-21(30)8-10-31-13-16-5-4-9-29(16)20-12-18(22-25-14-26-28-22)17-7-6-15(24)11-19(17)27-20/h6-7,11-12,14,16H,4-5,8-10,13H2,1-3H3,(H,25,26,28)/t16-/m0/s1
InChIKeyUNFQCLVARFWBNM-INIZCTEOSA-N
XLogP4.50
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.41
LogP ≤ 54.50
H-Bond Donors ≤ 51
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 3-[[(2S)-1-[7-bromo-4-(1,3-oxazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate
CID 169177321
tert-butyl 3-[[(2S)-1-(4-bromo-7,8-dichloroquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoate
CID 169177507
tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate
CID 162751128
methyl 3-[[(2S)-1-[7,8-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate
CID 162750744
3-[[(2R)-1-[6-bromo-7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoic acid
CID 169177421
tert-butyl 2-[2-[(4-amino-7-bromoquinolin-3-yl)amino]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 175439472
tert-butyl N-[[1-(5-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 71632208
tert-butyl (3S)-3-[(7-bromoquinazolin-2-yl)methyl]piperidine-1-carboxylate
CID 158867074
tert-butyl (2R)-2-[[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]methyl]pyrrolidine-1-carboxylate
CID 165369182
tert-butyl (2S)-2-[(5-bromo-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172833
6-[(1S,4S)-5-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile
CID 159821237
tert-butyl (2S)-2-[[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 136596918

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S)-1-[7-bromo-4-(1H-1,2,4-triazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate?
The IUPAC name of tert-butyl 3-[[(2S)-1-[7-bromo-4-(1H-1,2,4-triazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate (CID 170366910) is tert-butyl 3-[[(2S)-1-[7-bromo-4-(1H-1,2,4-triazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[[(2S)-1-[7-bromo-4-(1H-1,2,4-triazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate?
The canonical SMILES for tert-butyl 3-[[(2S)-1-[7-bromo-4-(1H-1,2,4-triazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate is CC(C)(C)OC(=O)CCOC[C@@H]1CCCN1c1cc(-c2ncn[nH]2)c2ccc(Br)cc2n1.
What is the InChIKey of tert-butyl 3-[[(2S)-1-[7-bromo-4-(1H-1,2,4-triazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate?
The InChIKey is UNFQCLVARFWBNM-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28BrN5O3/c1-23(2,3)32-21(30)8-10-31-13-16-5-4-9-29(16)20-12-18(22-25-14-26-28-22)17-7-6-15(24)11-19(17)27-20/h6-7,11-12,14,16H,4-5,8-10,13H2,1-3H3,(H,25,26,28)/t16-/m0/s1.
What are the key properties of tert-butyl 3-[[(2S)-1-[7-bromo-4-(1H-1,2,4-triazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate?
tert-butyl 3-[[(2S)-1-[7-bromo-4-(1H-1,2,4-triazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate has a molecular weight of 502.41 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2S)-1-[7-bromo-4-(1H-1,2,4-triazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate is sourced from PubChem (CID 170366910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).