2-[8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]propan-2-ol

C28H28N5O+ — CID 90858156

IUPAC2-[8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]propan-2-ol
SMILESCC(C)(O)n1nc[n+]2ccc3nc(-c4ccc(C5(N)CCC5)cc4)c(-c4ccccc4)cc3c12
InChIInChI=1S/C28H28N5O/c1-27(2,34)33-26-23-17-22(19-7-4-3-5-8-19)25(31-24(23)13-16-32(26)18-30-33)20-9-11-21(12-10-20)28(29)14-6-15-28/h3-5,7-13,16-18,34H,6,14-15,29H2,1-2H3/q+1
InChIKeyAXLHHWMCEGMIKF-UHFFFAOYSA-N
MW450.57 g/mol
LogP4.53
Rot. Bonds4

About 2-[8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]propan-2-ol

2-[8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]propan-2-ol (PubChem CID 90858156) has the molecular formula C28H28N5O+ and a molecular weight of 450.57 g/mol. Its IUPAC name is 2-[8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-[8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]propan-2-ol
PubChem CID90858156
Molecular FormulaC28H28N5O+
Molecular Weight450.57 g/mol
Exact Mass450.23
IUPAC Name2-[8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]propan-2-ol
SMILESCC(C)(O)n1nc[n+]2ccc3nc(-c4ccc(C5(N)CCC5)cc4)c(-c4ccccc4)cc3c12
InChIInChI=1S/C28H28N5O/c1-27(2,34)33-26-23-17-22(19-7-4-3-5-8-19)25(31-24(23)13-16-32(26)18-30-33)20-9-11-21(12-10-20)28(29)14-6-15-28/h3-5,7-13,16-18,34H,6,14-15,29H2,1-2H3/q+1
InChIKeyAXLHHWMCEGMIKF-UHFFFAOYSA-N
XLogP4.53
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]propan-2-ol?
The IUPAC name of 2-[8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]propan-2-ol (CID 90858156) is 2-[8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]propan-2-ol.
What is the SMILES notation for 2-[8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]propan-2-ol?
The canonical SMILES for 2-[8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]propan-2-ol is CC(C)(O)n1nc[n+]2ccc3nc(-c4ccc(C5(N)CCC5)cc4)c(-c4ccccc4)cc3c12.
What is the InChIKey of 2-[8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]propan-2-ol?
The InChIKey is AXLHHWMCEGMIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N5O/c1-27(2,34)33-26-23-17-22(19-7-4-3-5-8-19)25(31-24(23)13-16-32(26)18-30-33)20-9-11-21(12-10-20)28(29)14-6-15-28/h3-5,7-13,16-18,34H,6,14-15,29H2,1-2H3/q+1.
What are the key properties of 2-[8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]propan-2-ol?
2-[8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]propan-2-ol has a molecular weight of 450.57 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl]propan-2-ol is sourced from PubChem (CID 90858156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).