(12R)-12-phenyl-1,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),7,10-trien-10-amine

C14H15N5 — CID 136868009

IUPAC(12R)-12-phenyl-1,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),7,10-trien-10-amine
SMILESNC1=N[C@@H](c2ccccc2)n2c(nc3c2CCC3)N1
InChIInChI=1S/C14H15N5/c15-13-17-12(9-5-2-1-3-6-9)19-11-8-4-7-10(11)16-14(19)18-13/h1-3,5-6,12H,4,7-8H2,(H3,15,16,17,18)/t12-/m1/s1
InChIKeyFNEORSLASDQVCQ-GFCCVEGCSA-N
MW253.31 g/mol
LogP1.66
Rot. Bonds1

About (12R)-12-phenyl-1,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),7,10-trien-10-amine

(12R)-12-phenyl-1,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),7,10-trien-10-amine (PubChem CID 136868009) has the molecular formula C14H15N5 and a molecular weight of 253.31 g/mol. Its IUPAC name is (12R)-12-phenyl-1,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),7,10-trien-10-amine.

Molecular Properties

Compound Name(12R)-12-phenyl-1,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),7,10-trien-10-amine
PubChem CID136868009
Molecular FormulaC14H15N5
Molecular Weight253.31 g/mol
Exact Mass253.13
IUPAC Name(12R)-12-phenyl-1,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),7,10-trien-10-amine
SMILESNC1=N[C@@H](c2ccccc2)n2c(nc3c2CCC3)N1
InChIInChI=1S/C14H15N5/c15-13-17-12(9-5-2-1-3-6-9)19-11-8-4-7-10(11)16-14(19)18-13/h1-3,5-6,12H,4,7-8H2,(H3,15,16,17,18)/t12-/m1/s1
InChIKeyFNEORSLASDQVCQ-GFCCVEGCSA-N
XLogP1.66
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (12R)-12-phenyl-1,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),7,10-trien-10-amine?
The IUPAC name of (12R)-12-phenyl-1,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),7,10-trien-10-amine (CID 136868009) is (12R)-12-phenyl-1,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),7,10-trien-10-amine.
What is the SMILES notation for (12R)-12-phenyl-1,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),7,10-trien-10-amine?
The canonical SMILES for (12R)-12-phenyl-1,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),7,10-trien-10-amine is NC1=N[C@@H](c2ccccc2)n2c(nc3c2CCC3)N1.
What is the InChIKey of (12R)-12-phenyl-1,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),7,10-trien-10-amine?
The InChIKey is FNEORSLASDQVCQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H15N5/c15-13-17-12(9-5-2-1-3-6-9)19-11-8-4-7-10(11)16-14(19)18-13/h1-3,5-6,12H,4,7-8H2,(H3,15,16,17,18)/t12-/m1/s1.
What are the key properties of (12R)-12-phenyl-1,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),7,10-trien-10-amine?
(12R)-12-phenyl-1,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),7,10-trien-10-amine has a molecular weight of 253.31 g/mol, XLogP of 1.66, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-phenyl-1,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),7,10-trien-10-amine is sourced from PubChem (CID 136868009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).