2-[3-(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]ethanamine

C23H19N5O — CID 67320105

IUPAC2-[3-(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]ethanamine
SMILESNCCOc1cccc(-c2cnc3[nH]c4cnc(-c5cccnc5)cc4c3c2)c1
InChIInChI=1S/C23H19N5O/c24-6-8-29-18-5-1-3-15(9-18)17-10-20-19-11-21(16-4-2-7-25-12-16)26-14-22(19)28-23(20)27-13-17/h1-5,7,9-14H,6,8,24H2,(H,27,28)
InChIKeyAIMOZLVFWQPAFV-UHFFFAOYSA-N
MW381.44 g/mol
LogP4.18
Rot. Bonds5

About 2-[3-(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]ethanamine

2-[3-(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]ethanamine (PubChem CID 67320105) has the molecular formula C23H19N5O and a molecular weight of 381.44 g/mol. Its IUPAC name is 2-[3-(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]ethanamine.

Molecular Properties

Compound Name2-[3-(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]ethanamine
PubChem CID67320105
Molecular FormulaC23H19N5O
Molecular Weight381.44 g/mol
Exact Mass381.16
IUPAC Name2-[3-(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]ethanamine
SMILESNCCOc1cccc(-c2cnc3[nH]c4cnc(-c5cccnc5)cc4c3c2)c1
InChIInChI=1S/C23H19N5O/c24-6-8-29-18-5-1-3-15(9-18)17-10-20-19-11-21(16-4-2-7-25-12-16)26-14-22(19)28-23(20)27-13-17/h1-5,7,9-14H,6,8,24H2,(H,27,28)
InChIKeyAIMOZLVFWQPAFV-UHFFFAOYSA-N
XLogP4.18
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-(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]ethanamine with MolForge

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Related Compounds

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)phenol
CID 58354688
4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 44548154
12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-diethyl-2-[3-(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]ethanamine;N,N-diethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine
CID 162194005
12-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 58354638
12-[1-(2-methylpropyl)pyrazol-4-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 58354739
tert-butyl 4-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]piperazine-1-carboxylate
CID 58354591
N,N,4-triethyl-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)pyridin-2-amine
CID 58354621
12-piperidin-1-yl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 58354665
12-fluoro-13-methoxy-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 58354691
13-methoxy-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 44547846
12-(3-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 58266556
2-(9H-pyrido[2,3-b]indol-7-yloxy)ethanamine
CID 67086167

Frequently Asked Questions

What is the IUPAC name of 2-[3-(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]ethanamine?
The IUPAC name of 2-[3-(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]ethanamine (CID 67320105) is 2-[3-(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]ethanamine.
What is the SMILES notation for 2-[3-(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]ethanamine?
The canonical SMILES for 2-[3-(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]ethanamine is NCCOc1cccc(-c2cnc3[nH]c4cnc(-c5cccnc5)cc4c3c2)c1.
What is the InChIKey of 2-[3-(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]ethanamine?
The InChIKey is AIMOZLVFWQPAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O/c24-6-8-29-18-5-1-3-15(9-18)17-10-20-19-11-21(16-4-2-7-25-12-16)26-14-22(19)28-23(20)27-13-17/h1-5,7,9-14H,6,8,24H2,(H,27,28).
What are the key properties of 2-[3-(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]ethanamine?
2-[3-(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]ethanamine has a molecular weight of 381.44 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(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]ethanamine is sourced from PubChem (CID 67320105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).