5-amino-8,14,14-trimethyl-13,15-dioxa-1,8,10-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-9-one

C15H20N4O3 — CID 10380312

IUPAC5-amino-8,14,14-trimethyl-13,15-dioxa-1,8,10-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-9-one
SMILESCN1C(=O)N2CC3OC(C)(C)OC3CN2c2ccc(N)cc21
InChIInChI=1S/C15H20N4O3/c1-15(2)21-12-7-18-10-5-4-9(16)6-11(10)17(3)14(20)19(18)8-13(12)22-15/h4-6,12-13H,7-8,16H2,1-3H3
InChIKeyPNBNSYRKPMYMMT-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.40
Rot. Bonds

About 5-amino-8,14,14-trimethyl-13,15-dioxa-1,8,10-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-9-one

5-amino-8,14,14-trimethyl-13,15-dioxa-1,8,10-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-9-one (PubChem CID 10380312) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 5-amino-8,14,14-trimethyl-13,15-dioxa-1,8,10-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-9-one.

Molecular Properties

Compound Name5-amino-8,14,14-trimethyl-13,15-dioxa-1,8,10-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-9-one
PubChem CID10380312
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name5-amino-8,14,14-trimethyl-13,15-dioxa-1,8,10-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-9-one
SMILESCN1C(=O)N2CC3OC(C)(C)OC3CN2c2ccc(N)cc21
InChIInChI=1S/C15H20N4O3/c1-15(2)21-12-7-18-10-5-4-9(16)6-11(10)17(3)14(20)19(18)8-13(12)22-15/h4-6,12-13H,7-8,16H2,1-3H3
InChIKeyPNBNSYRKPMYMMT-UHFFFAOYSA-N
XLogP1.40
TPSA71.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-amino-8,14,14-trimethyl-13,15-dioxa-1,8,10-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8,14,14-trimethyl-13,15-dioxa-1,8,10-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-9-one?
The IUPAC name of 5-amino-8,14,14-trimethyl-13,15-dioxa-1,8,10-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-9-one (CID 10380312) is 5-amino-8,14,14-trimethyl-13,15-dioxa-1,8,10-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-9-one.
What is the SMILES notation for 5-amino-8,14,14-trimethyl-13,15-dioxa-1,8,10-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-9-one?
The canonical SMILES for 5-amino-8,14,14-trimethyl-13,15-dioxa-1,8,10-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-9-one is CN1C(=O)N2CC3OC(C)(C)OC3CN2c2ccc(N)cc21.
What is the InChIKey of 5-amino-8,14,14-trimethyl-13,15-dioxa-1,8,10-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-9-one?
The InChIKey is PNBNSYRKPMYMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-15(2)21-12-7-18-10-5-4-9(16)6-11(10)17(3)14(20)19(18)8-13(12)22-15/h4-6,12-13H,7-8,16H2,1-3H3.
What are the key properties of 5-amino-8,14,14-trimethyl-13,15-dioxa-1,8,10-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-9-one?
5-amino-8,14,14-trimethyl-13,15-dioxa-1,8,10-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-9-one has a molecular weight of 304.35 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8,14,14-trimethyl-13,15-dioxa-1,8,10-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-9-one is sourced from PubChem (CID 10380312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).