N-[(2R)-3,3-dimethylbutan-2-yl]-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine

C15H19N5 — CID 127033445

IUPACN-[(2R)-3,3-dimethylbutan-2-yl]-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine
SMILESC[C@@H](Nc1ncnc2c1nn1ccccc21)C(C)(C)C
InChIInChI=1S/C15H19N5/c1-10(15(2,3)4)18-14-13-12(16-9-17-14)11-7-5-6-8-20(11)19-13/h5-10H,1-4H3,(H,16,17,18)/t10-/m1/s1
InChIKeyCOFRNOOALHPCJT-SNVBAGLBSA-N
MW269.35 g/mol
LogP3.12
Rot. Bonds2

About N-[(2R)-3,3-dimethylbutan-2-yl]-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine

N-[(2R)-3,3-dimethylbutan-2-yl]-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine (PubChem CID 127033445) has the molecular formula C15H19N5 and a molecular weight of 269.35 g/mol. Its IUPAC name is N-[(2R)-3,3-dimethylbutan-2-yl]-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine.

Molecular Properties

Compound NameN-[(2R)-3,3-dimethylbutan-2-yl]-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine
PubChem CID127033445
Molecular FormulaC15H19N5
Molecular Weight269.35 g/mol
Exact Mass269.16
IUPAC NameN-[(2R)-3,3-dimethylbutan-2-yl]-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine
SMILESC[C@@H](Nc1ncnc2c1nn1ccccc21)C(C)(C)C
InChIInChI=1S/C15H19N5/c1-10(15(2,3)4)18-14-13-12(16-9-17-14)11-7-5-6-8-20(11)19-13/h5-10H,1-4H3,(H,16,17,18)/t10-/m1/s1
InChIKeyCOFRNOOALHPCJT-SNVBAGLBSA-N
XLogP3.12
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-3,3-dimethylbutan-2-yl]-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3,3-dimethylbutan-2-yl]-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine?
The IUPAC name of N-[(2R)-3,3-dimethylbutan-2-yl]-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine (CID 127033445) is N-[(2R)-3,3-dimethylbutan-2-yl]-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine.
What is the SMILES notation for N-[(2R)-3,3-dimethylbutan-2-yl]-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine?
The canonical SMILES for N-[(2R)-3,3-dimethylbutan-2-yl]-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine is C[C@@H](Nc1ncnc2c1nn1ccccc21)C(C)(C)C.
What is the InChIKey of N-[(2R)-3,3-dimethylbutan-2-yl]-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine?
The InChIKey is COFRNOOALHPCJT-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H19N5/c1-10(15(2,3)4)18-14-13-12(16-9-17-14)11-7-5-6-8-20(11)19-13/h5-10H,1-4H3,(H,16,17,18)/t10-/m1/s1.
What are the key properties of N-[(2R)-3,3-dimethylbutan-2-yl]-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine?
N-[(2R)-3,3-dimethylbutan-2-yl]-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine has a molecular weight of 269.35 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3,3-dimethylbutan-2-yl]-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine is sourced from PubChem (CID 127033445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).