4,12-dimethyl-5-[(1S)-1-phenylethyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C18H18N4 — CID 118159679

IUPAC4,12-dimethyl-5-[(1S)-1-phenylethyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1cc2c(ccc3nnc(C)n32)n1[C@@H](C)c1ccccc1
InChIInChI=1S/C18H18N4/c1-12-11-17-16(9-10-18-20-19-14(3)22(17)18)21(12)13(2)15-7-5-4-6-8-15/h4-11,13H,1-3H3/t13-/m0/s1
InChIKeyARHCQIRNDNOFIW-ZDUSSCGKSA-N
MW290.37 g/mol
LogP3.91
Rot. Bonds2

About 4,12-dimethyl-5-[(1S)-1-phenylethyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

4,12-dimethyl-5-[(1S)-1-phenylethyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 118159679) has the molecular formula C18H18N4 and a molecular weight of 290.37 g/mol. Its IUPAC name is 4,12-dimethyl-5-[(1S)-1-phenylethyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name4,12-dimethyl-5-[(1S)-1-phenylethyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID118159679
Molecular FormulaC18H18N4
Molecular Weight290.37 g/mol
Exact Mass290.15
IUPAC Name4,12-dimethyl-5-[(1S)-1-phenylethyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1cc2c(ccc3nnc(C)n32)n1[C@@H](C)c1ccccc1
InChIInChI=1S/C18H18N4/c1-12-11-17-16(9-10-18-20-19-14(3)22(17)18)21(12)13(2)15-7-5-4-6-8-15/h4-11,13H,1-3H3/t13-/m0/s1
InChIKeyARHCQIRNDNOFIW-ZDUSSCGKSA-N
XLogP3.91
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,12-dimethyl-5-[(1S)-1-phenylethyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,12-dimethyl-5-[(1S)-1-phenylethyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 4,12-dimethyl-5-[(1S)-1-phenylethyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 118159679) is 4,12-dimethyl-5-[(1S)-1-phenylethyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 4,12-dimethyl-5-[(1S)-1-phenylethyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 4,12-dimethyl-5-[(1S)-1-phenylethyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Cc1cc2c(ccc3nnc(C)n32)n1[C@@H](C)c1ccccc1.
What is the InChIKey of 4,12-dimethyl-5-[(1S)-1-phenylethyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is ARHCQIRNDNOFIW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N4/c1-12-11-17-16(9-10-18-20-19-14(3)22(17)18)21(12)13(2)15-7-5-4-6-8-15/h4-11,13H,1-3H3/t13-/m0/s1.
What are the key properties of 4,12-dimethyl-5-[(1S)-1-phenylethyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
4,12-dimethyl-5-[(1S)-1-phenylethyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 290.37 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dimethyl-5-[(1S)-1-phenylethyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 118159679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).