3-[[(6S)-5-[7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-5-azaspiro[2.4]heptan-6-yl]methoxy]propanoic acid

C21H21Cl2N5O3 — CID 169177444

IUPAC3-[[(6S)-5-[7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-5-azaspiro[2.4]heptan-6-yl]methoxy]propanoic acid
SMILESO=C(O)CCOC[C@@H]1CC2(CC2)CN1c1cc(-n2cncn2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C21H21Cl2N5O3/c22-15-2-1-14-16(28-12-24-11-25-28)7-17(26-20(14)19(15)23)27-10-21(4-5-21)8-13(27)9-31-6-3-18(29)30/h1-2,7,11-13H,3-6,8-10H2,(H,29,30)/t13-/m0/s1
InChIKeySWMNGNCUMMPYBS-ZDUSSCGKSA-N
MW462.34 g/mol
LogP3.97
Rot. Bonds7

About 3-[[(6S)-5-[7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-5-azaspiro[2.4]heptan-6-yl]methoxy]propanoic acid

3-[[(6S)-5-[7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-5-azaspiro[2.4]heptan-6-yl]methoxy]propanoic acid (PubChem CID 169177444) has the molecular formula C21H21Cl2N5O3 and a molecular weight of 462.34 g/mol. Its IUPAC name is 3-[[(6S)-5-[7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-5-azaspiro[2.4]heptan-6-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(6S)-5-[7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-5-azaspiro[2.4]heptan-6-yl]methoxy]propanoic acid
PubChem CID169177444
Molecular FormulaC21H21Cl2N5O3
Molecular Weight462.34 g/mol
Exact Mass461.10
IUPAC Name3-[[(6S)-5-[7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-5-azaspiro[2.4]heptan-6-yl]methoxy]propanoic acid
SMILESO=C(O)CCOC[C@@H]1CC2(CC2)CN1c1cc(-n2cncn2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C21H21Cl2N5O3/c22-15-2-1-14-16(28-12-24-11-25-28)7-17(26-20(14)19(15)23)27-10-21(4-5-21)8-13(27)9-31-6-3-18(29)30/h1-2,7,11-13H,3-6,8-10H2,(H,29,30)/t13-/m0/s1
InChIKeySWMNGNCUMMPYBS-ZDUSSCGKSA-N
XLogP3.97
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[(6S)-5-[7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-5-azaspiro[2.4]heptan-6-yl]methoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(6S)-5-[7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-5-azaspiro[2.4]heptan-6-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[(6S)-5-[7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-5-azaspiro[2.4]heptan-6-yl]methoxy]propanoic acid (CID 169177444) is 3-[[(6S)-5-[7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-5-azaspiro[2.4]heptan-6-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[(6S)-5-[7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-5-azaspiro[2.4]heptan-6-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[(6S)-5-[7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-5-azaspiro[2.4]heptan-6-yl]methoxy]propanoic acid is O=C(O)CCOC[C@@H]1CC2(CC2)CN1c1cc(-n2cncn2)c2ccc(Cl)c(Cl)c2n1.
What is the InChIKey of 3-[[(6S)-5-[7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-5-azaspiro[2.4]heptan-6-yl]methoxy]propanoic acid?
The InChIKey is SWMNGNCUMMPYBS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21Cl2N5O3/c22-15-2-1-14-16(28-12-24-11-25-28)7-17(26-20(14)19(15)23)27-10-21(4-5-21)8-13(27)9-31-6-3-18(29)30/h1-2,7,11-13H,3-6,8-10H2,(H,29,30)/t13-/m0/s1.
What are the key properties of 3-[[(6S)-5-[7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-5-azaspiro[2.4]heptan-6-yl]methoxy]propanoic acid?
3-[[(6S)-5-[7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-5-azaspiro[2.4]heptan-6-yl]methoxy]propanoic acid has a molecular weight of 462.34 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6S)-5-[7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-5-azaspiro[2.4]heptan-6-yl]methoxy]propanoic acid is sourced from PubChem (CID 169177444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).