10-methyl-4-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C15H14N6 — CID 664061

IUPAC10-methyl-4-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCn1ncc2c1ncn1nc(CCc3ccccc3)nc21
InChIInChI=1S/C15H14N6/c1-20-14-12(9-17-20)15-18-13(19-21(15)10-16-14)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
InChIKeyPBABZDHXDUJKLR-UHFFFAOYSA-N
MW278.32 g/mol
LogP1.80
Rot. Bonds3

About 10-methyl-4-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

10-methyl-4-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 664061) has the molecular formula C15H14N6 and a molecular weight of 278.32 g/mol. Its IUPAC name is 10-methyl-4-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name10-methyl-4-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID664061
Molecular FormulaC15H14N6
Molecular Weight278.32 g/mol
Exact Mass278.13
IUPAC Name10-methyl-4-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCn1ncc2c1ncn1nc(CCc3ccccc3)nc21
InChIInChI=1S/C15H14N6/c1-20-14-12(9-17-20)15-18-13(19-21(15)10-16-14)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
InChIKeyPBABZDHXDUJKLR-UHFFFAOYSA-N
XLogP1.80
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-4-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 10-methyl-4-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 664061) is 10-methyl-4-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 10-methyl-4-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 10-methyl-4-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cn1ncc2c1ncn1nc(CCc3ccccc3)nc21.
What is the InChIKey of 10-methyl-4-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is PBABZDHXDUJKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6/c1-20-14-12(9-17-20)15-18-13(19-21(15)10-16-14)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3.
What are the key properties of 10-methyl-4-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
10-methyl-4-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 278.32 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-4-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 664061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).