N,N-dimethyl-3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propan-1-amine

C26H25N5O — CID 58354579

IUPACN,N-dimethyl-3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propan-1-amine
SMILESCN(C)CCCOc1ccc(-c2cnc3[nH]c4cnc(-c5cccnc5)cc4c3c2)cc1
InChIInChI=1S/C26H25N5O/c1-31(2)11-4-12-32-21-8-6-18(7-9-21)20-13-23-22-14-24(19-5-3-10-27-15-19)28-17-25(22)30-26(23)29-16-20/h3,5-10,13-17H,4,11-12H2,1-2H3,(H,29,30)
InChIKeyCGYAXUNRKYOADI-UHFFFAOYSA-N
MW423.52 g/mol
LogP5.17
Rot. Bonds7

About N,N-dimethyl-3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propan-1-amine

N,N-dimethyl-3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propan-1-amine (PubChem CID 58354579) has the molecular formula C26H25N5O and a molecular weight of 423.52 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propan-1-amine
PubChem CID58354579
Molecular FormulaC26H25N5O
Molecular Weight423.52 g/mol
Exact Mass423.21
IUPAC NameN,N-dimethyl-3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propan-1-amine
SMILESCN(C)CCCOc1ccc(-c2cnc3[nH]c4cnc(-c5cccnc5)cc4c3c2)cc1
InChIInChI=1S/C26H25N5O/c1-31(2)11-4-12-32-21-8-6-18(7-9-21)20-13-23-22-14-24(19-5-3-10-27-15-19)28-17-25(22)30-26(23)29-16-20/h3,5-10,13-17H,4,11-12H2,1-2H3,(H,29,30)
InChIKeyCGYAXUNRKYOADI-UHFFFAOYSA-N
XLogP5.17
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propan-1-amine (CID 58354579) is N,N-dimethyl-3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propan-1-amine is CN(C)CCCOc1ccc(-c2cnc3[nH]c4cnc(-c5cccnc5)cc4c3c2)cc1.
What is the InChIKey of N,N-dimethyl-3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propan-1-amine?
The InChIKey is CGYAXUNRKYOADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O/c1-31(2)11-4-12-32-21-8-6-18(7-9-21)20-13-23-22-14-24(19-5-3-10-27-15-19)28-17-25(22)30-26(23)29-16-20/h3,5-10,13-17H,4,11-12H2,1-2H3,(H,29,30).
What are the key properties of N,N-dimethyl-3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propan-1-amine?
N,N-dimethyl-3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propan-1-amine has a molecular weight of 423.52 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propan-1-amine is sourced from PubChem (CID 58354579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).