12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine

C24H25N5 — CID 70942307

IUPAC12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
SMILESNc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4C5CCCC4CC5)cc3)cc12
InChIInChI=1S/C24H25N5/c25-23-11-20-21-10-17(12-27-24(21)28-22(20)13-26-23)16-6-4-15(5-7-16)14-29-18-2-1-3-19(29)9-8-18/h4-7,10-13,18-19H,1-3,8-9,14H2,(H2,25,26)(H,27,28)
InChIKeyFAHYVOWMZICLOE-UHFFFAOYSA-N
MW383.50 g/mol
LogP4.88
Rot. Bonds3

About 12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine

12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine (PubChem CID 70942307) has the molecular formula C24H25N5 and a molecular weight of 383.50 g/mol. Its IUPAC name is 12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine.

Molecular Properties

Compound Name12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
PubChem CID70942307
Molecular FormulaC24H25N5
Molecular Weight383.50 g/mol
Exact Mass383.21
IUPAC Name12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
SMILESNc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4C5CCCC4CC5)cc3)cc12
InChIInChI=1S/C24H25N5/c25-23-11-20-21-10-17(12-27-24(21)28-22(20)13-26-23)16-6-4-15(5-7-16)14-29-18-2-1-3-19(29)9-8-18/h4-7,10-13,18-19H,1-3,8-9,14H2,(H2,25,26)(H,27,28)
InChIKeyFAHYVOWMZICLOE-UHFFFAOYSA-N
XLogP4.88
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The IUPAC name of 12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine (CID 70942307) is 12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine.
What is the SMILES notation for 12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The canonical SMILES for 12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine is Nc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4C5CCCC4CC5)cc3)cc12.
What is the InChIKey of 12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The InChIKey is FAHYVOWMZICLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5/c25-23-11-20-21-10-17(12-27-24(21)28-22(20)13-26-23)16-6-4-15(5-7-16)14-29-18-2-1-3-19(29)9-8-18/h4-7,10-13,18-19H,1-3,8-9,14H2,(H2,25,26)(H,27,28).
What are the key properties of 12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine has a molecular weight of 383.50 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine is sourced from PubChem (CID 70942307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).