N-(3,5-dimethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C16H17N5O2 — CID 44753836

IUPACN-(3,5-dimethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCOc1cc(Nc2c3c(nc4ncnn24)CCC3)cc(OC)c1
InChIInChI=1S/C16H17N5O2/c1-22-11-6-10(7-12(8-11)23-2)19-15-13-4-3-5-14(13)20-16-17-9-18-21(15)16/h6-9,19H,3-5H2,1-2H3
InChIKeyLTUCDMGKXNOKEN-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.37
Rot. Bonds4

About N-(3,5-dimethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

N-(3,5-dimethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 44753836) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID44753836
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC NameN-(3,5-dimethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCOc1cc(Nc2c3c(nc4ncnn24)CCC3)cc(OC)c1
InChIInChI=1S/C16H17N5O2/c1-22-11-6-10(7-12(8-11)23-2)19-15-13-4-3-5-14(13)20-16-17-9-18-21(15)16/h6-9,19H,3-5H2,1-2H3
InChIKeyLTUCDMGKXNOKEN-UHFFFAOYSA-N
XLogP2.37
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of N-(3,5-dimethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 44753836) is N-(3,5-dimethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is COc1cc(Nc2c3c(nc4ncnn24)CCC3)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is LTUCDMGKXNOKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-22-11-6-10(7-12(8-11)23-2)19-15-13-4-3-5-14(13)20-16-17-9-18-21(15)16/h6-9,19H,3-5H2,1-2H3.
What are the key properties of N-(3,5-dimethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
N-(3,5-dimethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 311.35 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 44753836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).