2-[[7-(2,6-dimethylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol

C20H22N6O — CID 19605667

IUPAC2-[[7-(2,6-dimethylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol
SMILESCc1cccc(C)c1Nc1nc2ccc(N(C)CCO)nc2n2cncc12
InChIInChI=1S/C20H22N6O/c1-13-5-4-6-14(2)18(13)24-19-16-11-21-12-26(16)20-15(22-19)7-8-17(23-20)25(3)9-10-27/h4-8,11-12,27H,9-10H2,1-3H3,(H,22,24)
InChIKeyVRSKAAYAOCIFSV-UHFFFAOYSA-N
MW362.44 g/mol
LogP3.07
Rot. Bonds5

About 2-[[7-(2,6-dimethylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol

2-[[7-(2,6-dimethylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol (PubChem CID 19605667) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 2-[[7-(2,6-dimethylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[7-(2,6-dimethylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol
PubChem CID19605667
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name2-[[7-(2,6-dimethylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol
SMILESCc1cccc(C)c1Nc1nc2ccc(N(C)CCO)nc2n2cncc12
InChIInChI=1S/C20H22N6O/c1-13-5-4-6-14(2)18(13)24-19-16-11-21-12-26(16)20-15(22-19)7-8-17(23-20)25(3)9-10-27/h4-8,11-12,27H,9-10H2,1-3H3,(H,22,24)
InChIKeyVRSKAAYAOCIFSV-UHFFFAOYSA-N
XLogP3.07
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[7-(2,6-dimethylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2,6-dimethylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol?
The IUPAC name of 2-[[7-(2,6-dimethylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol (CID 19605667) is 2-[[7-(2,6-dimethylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[7-(2,6-dimethylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[7-(2,6-dimethylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol is Cc1cccc(C)c1Nc1nc2ccc(N(C)CCO)nc2n2cncc12.
What is the InChIKey of 2-[[7-(2,6-dimethylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol?
The InChIKey is VRSKAAYAOCIFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-13-5-4-6-14(2)18(13)24-19-16-11-21-12-26(16)20-15(22-19)7-8-17(23-20)25(3)9-10-27/h4-8,11-12,27H,9-10H2,1-3H3,(H,22,24).
What are the key properties of 2-[[7-(2,6-dimethylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol?
2-[[7-(2,6-dimethylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol has a molecular weight of 362.44 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(2,6-dimethylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol is sourced from PubChem (CID 19605667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).