7-amino-N-(5-aminopentyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;ethane;3-(trifluoromethyl)phenol

C25H35F3N4O4 — CID 177205008

IUPAC7-amino-N-(5-aminopentyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;ethane;3-(trifluoromethyl)phenol
SMILESCC.NCCCCCNC(=O)C1Cc2c(nc(N)c3c2COC3)CO1.Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H24N4O3.C7H5F3O.C2H6/c17-4-2-1-3-5-19-16(21)14-6-10-11-7-22-8-12(11)15(18)20-13(10)9-23-14;8-7(9,10)5-2-1-3-6(11)4-5;1-2/h14H,1-9,17H2,(H2,18,20)(H,19,21);1-4,11H;1-2H3
InChIKeyMIGOWXXXXYZGKY-UHFFFAOYSA-N
MW512.57 g/mol
LogP3.82
Rot. Bonds6

About 7-amino-N-(5-aminopentyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;ethane;3-(trifluoromethyl)phenol

7-amino-N-(5-aminopentyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;ethane;3-(trifluoromethyl)phenol (PubChem CID 177205008) has the molecular formula C25H35F3N4O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is 7-amino-N-(5-aminopentyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;ethane;3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name7-amino-N-(5-aminopentyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;ethane;3-(trifluoromethyl)phenol
PubChem CID177205008
Molecular FormulaC25H35F3N4O4
Molecular Weight512.57 g/mol
Exact Mass512.26
IUPAC Name7-amino-N-(5-aminopentyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;ethane;3-(trifluoromethyl)phenol
SMILESCC.NCCCCCNC(=O)C1Cc2c(nc(N)c3c2COC3)CO1.Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H24N4O3.C7H5F3O.C2H6/c17-4-2-1-3-5-19-16(21)14-6-10-11-7-22-8-12(11)15(18)20-13(10)9-23-14;8-7(9,10)5-2-1-3-6(11)4-5;1-2/h14H,1-9,17H2,(H2,18,20)(H,19,21);1-4,11H;1-2H3
InChIKeyMIGOWXXXXYZGKY-UHFFFAOYSA-N
XLogP3.82
TPSA132.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-amino-N-(5-aminopentyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;ethane;3-(trifluoromethyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-amino-N-(5-aminopentyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;ethane;3-(trifluoromethyl)phenol?
The IUPAC name of 7-amino-N-(5-aminopentyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;ethane;3-(trifluoromethyl)phenol (CID 177205008) is 7-amino-N-(5-aminopentyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;ethane;3-(trifluoromethyl)phenol.
What is the SMILES notation for 7-amino-N-(5-aminopentyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;ethane;3-(trifluoromethyl)phenol?
The canonical SMILES for 7-amino-N-(5-aminopentyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;ethane;3-(trifluoromethyl)phenol is CC.NCCCCCNC(=O)C1Cc2c(nc(N)c3c2COC3)CO1.Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 7-amino-N-(5-aminopentyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;ethane;3-(trifluoromethyl)phenol?
The InChIKey is MIGOWXXXXYZGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3.C7H5F3O.C2H6/c17-4-2-1-3-5-19-16(21)14-6-10-11-7-22-8-12(11)15(18)20-13(10)9-23-14;8-7(9,10)5-2-1-3-6(11)4-5;1-2/h14H,1-9,17H2,(H2,18,20)(H,19,21);1-4,11H;1-2H3.
What are the key properties of 7-amino-N-(5-aminopentyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;ethane;3-(trifluoromethyl)phenol?
7-amino-N-(5-aminopentyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;ethane;3-(trifluoromethyl)phenol has a molecular weight of 512.57 g/mol, XLogP of 3.82, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-(5-aminopentyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;ethane;3-(trifluoromethyl)phenol is sourced from PubChem (CID 177205008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).