3-[[(1S,3S,5S)-2-[7-bromo-6-chloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid

C20H19BrClN5O3 — CID 170366817

IUPAC3-[[(1S,3S,5S)-2-[7-bromo-6-chloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid
SMILESO=C(O)CCOC[C@@H]1C[C@@H]2C[C@@H]2N1c1cc(-n2cncn2)c2cc(Cl)c(Br)cc2n1
InChIInChI=1S/C20H19BrClN5O3/c21-14-6-16-13(5-15(14)22)18(26-10-23-9-24-26)7-19(25-16)27-12(3-11-4-17(11)27)8-30-2-1-20(28)29/h5-7,9-12,17H,1-4,8H2,(H,28,29)/t11-,12+,17+/m1/s1
InChIKeySEFMTNWSRMEURX-PEBVRCNWSA-N
MW492.76 g/mol
LogP3.69
Rot. Bonds7

About 3-[[(1S,3S,5S)-2-[7-bromo-6-chloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid

3-[[(1S,3S,5S)-2-[7-bromo-6-chloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid (PubChem CID 170366817) has the molecular formula C20H19BrClN5O3 and a molecular weight of 492.76 g/mol. Its IUPAC name is 3-[[(1S,3S,5S)-2-[7-bromo-6-chloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(1S,3S,5S)-2-[7-bromo-6-chloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid
PubChem CID170366817
Molecular FormulaC20H19BrClN5O3
Molecular Weight492.76 g/mol
Exact Mass491.04
IUPAC Name3-[[(1S,3S,5S)-2-[7-bromo-6-chloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid
SMILESO=C(O)CCOC[C@@H]1C[C@@H]2C[C@@H]2N1c1cc(-n2cncn2)c2cc(Cl)c(Br)cc2n1
InChIInChI=1S/C20H19BrClN5O3/c21-14-6-16-13(5-15(14)22)18(26-10-23-9-24-26)7-19(25-16)27-12(3-11-4-17(11)27)8-30-2-1-20(28)29/h5-7,9-12,17H,1-4,8H2,(H,28,29)/t11-,12+,17+/m1/s1
InChIKeySEFMTNWSRMEURX-PEBVRCNWSA-N
XLogP3.69
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.76
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[(1S,3S,5S)-2-[7-bromo-6-chloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,3S,5S)-2-[7-bromo-6-chloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[(1S,3S,5S)-2-[7-bromo-6-chloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid (CID 170366817) is 3-[[(1S,3S,5S)-2-[7-bromo-6-chloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[(1S,3S,5S)-2-[7-bromo-6-chloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[(1S,3S,5S)-2-[7-bromo-6-chloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid is O=C(O)CCOC[C@@H]1C[C@@H]2C[C@@H]2N1c1cc(-n2cncn2)c2cc(Cl)c(Br)cc2n1.
What is the InChIKey of 3-[[(1S,3S,5S)-2-[7-bromo-6-chloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid?
The InChIKey is SEFMTNWSRMEURX-PEBVRCNWSA-N. The full InChI is InChI=1S/C20H19BrClN5O3/c21-14-6-16-13(5-15(14)22)18(26-10-23-9-24-26)7-19(25-16)27-12(3-11-4-17(11)27)8-30-2-1-20(28)29/h5-7,9-12,17H,1-4,8H2,(H,28,29)/t11-,12+,17+/m1/s1.
What are the key properties of 3-[[(1S,3S,5S)-2-[7-bromo-6-chloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid?
3-[[(1S,3S,5S)-2-[7-bromo-6-chloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid has a molecular weight of 492.76 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,3S,5S)-2-[7-bromo-6-chloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid is sourced from PubChem (CID 170366817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).