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

C25H24N6O — CID 58354654

IUPACN,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine
SMILESCN(C)CCCOc1ccc(-c2cnc3[nH]c4cnc(-c5cccnc5)cc4c3c2)cn1
InChIInChI=1S/C25H24N6O/c1-31(2)9-4-10-32-24-7-6-17(14-28-24)19-11-21-20-12-22(18-5-3-8-26-13-18)27-16-23(20)30-25(21)29-15-19/h3,5-8,11-16H,4,9-10H2,1-2H3,(H,29,30)
InChIKeyIAOOWUNCNHGHEP-UHFFFAOYSA-N
MW424.51 g/mol
LogP4.57
Rot. Bonds7

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

N,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine (PubChem CID 58354654) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is N,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine
PubChem CID58354654
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC NameN,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine
SMILESCN(C)CCCOc1ccc(-c2cnc3[nH]c4cnc(-c5cccnc5)cc4c3c2)cn1
InChIInChI=1S/C25H24N6O/c1-31(2)9-4-10-32-24-7-6-17(14-28-24)19-11-21-20-12-22(18-5-3-8-26-13-18)27-16-23(20)30-25(21)29-15-19/h3,5-8,11-16H,4,9-10H2,1-2H3,(H,29,30)
InChIKeyIAOOWUNCNHGHEP-UHFFFAOYSA-N
XLogP4.57
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine (CID 58354654) is N,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine is CN(C)CCCOc1ccc(-c2cnc3[nH]c4cnc(-c5cccnc5)cc4c3c2)cn1.
What is the InChIKey of N,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine?
The InChIKey is IAOOWUNCNHGHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c1-31(2)9-4-10-32-24-7-6-17(14-28-24)19-11-21-20-12-22(18-5-3-8-26-13-18)27-16-23(20)30-25(21)29-15-19/h3,5-8,11-16H,4,9-10H2,1-2H3,(H,29,30).
What are the key properties of N,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine?
N,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine has a molecular weight of 424.51 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine is sourced from PubChem (CID 58354654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).