2-[4-(9-phenyl-3-propan-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-amine

C30H30N5O2+ — CID 91232160

IUPAC2-[4-(9-phenyl-3-propan-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-amine
SMILESCC(C)c1nn(-c2ccc(C3(N)CC4(C3)OCCO4)cc2)c2c3cc(-c4ccccc4)cnc3cc[n+]12
InChIInChI=1S/C30H30N5O2/c1-20(2)27-33-35(24-10-8-23(9-11-24)29(31)18-30(19-29)36-14-15-37-30)28-25-16-22(21-6-4-3-5-7-21)17-32-26(25)12-13-34(27)28/h3-13,16-17,20H,14-15,18-19,31H2,1-2H3/q+1
InChIKeyFAFIQBMHAYZBNF-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.64
Rot. Bonds4

About 2-[4-(9-phenyl-3-propan-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-amine

2-[4-(9-phenyl-3-propan-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-amine (PubChem CID 91232160) has the molecular formula C30H30N5O2+ and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[4-(9-phenyl-3-propan-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-amine.

Molecular Properties

Compound Name2-[4-(9-phenyl-3-propan-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-amine
PubChem CID91232160
Molecular FormulaC30H30N5O2+
Molecular Weight492.60 g/mol
Exact Mass492.24
IUPAC Name2-[4-(9-phenyl-3-propan-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-amine
SMILESCC(C)c1nn(-c2ccc(C3(N)CC4(C3)OCCO4)cc2)c2c3cc(-c4ccccc4)cnc3cc[n+]12
InChIInChI=1S/C30H30N5O2/c1-20(2)27-33-35(24-10-8-23(9-11-24)29(31)18-30(19-29)36-14-15-37-30)28-25-16-22(21-6-4-3-5-7-21)17-32-26(25)12-13-34(27)28/h3-13,16-17,20H,14-15,18-19,31H2,1-2H3/q+1
InChIKeyFAFIQBMHAYZBNF-UHFFFAOYSA-N
XLogP4.64
TPSA79.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-(9-phenyl-3-propan-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-amine?
The IUPAC name of 2-[4-(9-phenyl-3-propan-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-amine (CID 91232160) is 2-[4-(9-phenyl-3-propan-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-amine.
What is the SMILES notation for 2-[4-(9-phenyl-3-propan-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-amine?
The canonical SMILES for 2-[4-(9-phenyl-3-propan-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-amine is CC(C)c1nn(-c2ccc(C3(N)CC4(C3)OCCO4)cc2)c2c3cc(-c4ccccc4)cnc3cc[n+]12.
What is the InChIKey of 2-[4-(9-phenyl-3-propan-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-amine?
The InChIKey is FAFIQBMHAYZBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N5O2/c1-20(2)27-33-35(24-10-8-23(9-11-24)29(31)18-30(19-29)36-14-15-37-30)28-25-16-22(21-6-4-3-5-7-21)17-32-26(25)12-13-34(27)28/h3-13,16-17,20H,14-15,18-19,31H2,1-2H3/q+1.
What are the key properties of 2-[4-(9-phenyl-3-propan-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-amine?
2-[4-(9-phenyl-3-propan-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-amine has a molecular weight of 492.60 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-phenyl-3-propan-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-4-ium-1-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-amine is sourced from PubChem (CID 91232160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).