N,3-dimethyl-11-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine

C16H15N5 — CID 11954411

IUPACN,3-dimethyl-11-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine
SMILESCNc1nc2[nH]c(-c3ccccc3)cc2c2c1ncn2C
InChIInChI=1S/C16H15N5/c1-17-16-13-14(21(2)9-18-13)11-8-12(19-15(11)20-16)10-6-4-3-5-7-10/h3-9H,1-2H3,(H2,17,19,20)
InChIKeyREPJKBLVQPPXEF-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.16
Rot. Bonds2

About N,3-dimethyl-11-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine

N,3-dimethyl-11-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine (PubChem CID 11954411) has the molecular formula C16H15N5 and a molecular weight of 277.33 g/mol. Its IUPAC name is N,3-dimethyl-11-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine.

Molecular Properties

Compound NameN,3-dimethyl-11-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine
PubChem CID11954411
Molecular FormulaC16H15N5
Molecular Weight277.33 g/mol
Exact Mass277.13
IUPAC NameN,3-dimethyl-11-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine
SMILESCNc1nc2[nH]c(-c3ccccc3)cc2c2c1ncn2C
InChIInChI=1S/C16H15N5/c1-17-16-13-14(21(2)9-18-13)11-8-12(19-15(11)20-16)10-6-4-3-5-7-10/h3-9H,1-2H3,(H2,17,19,20)
InChIKeyREPJKBLVQPPXEF-UHFFFAOYSA-N
XLogP3.16
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-11-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine?
The IUPAC name of N,3-dimethyl-11-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine (CID 11954411) is N,3-dimethyl-11-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine.
What is the SMILES notation for N,3-dimethyl-11-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine?
The canonical SMILES for N,3-dimethyl-11-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine is CNc1nc2[nH]c(-c3ccccc3)cc2c2c1ncn2C.
What is the InChIKey of N,3-dimethyl-11-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine?
The InChIKey is REPJKBLVQPPXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5/c1-17-16-13-14(21(2)9-18-13)11-8-12(19-15(11)20-16)10-6-4-3-5-7-10/h3-9H,1-2H3,(H2,17,19,20).
What are the key properties of N,3-dimethyl-11-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine?
N,3-dimethyl-11-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine has a molecular weight of 277.33 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-11-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine is sourced from PubChem (CID 11954411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).