8-(2-methoxyethyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C21H24N8O — CID 58300114

IUPAC8-(2-methoxyethyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCOCCn1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21
InChIInChI=1S/C21H24N8O/c1-30-11-10-29-18-14-23-5-4-16(18)17-13-25-21(27-20(17)29)26-19-3-2-15(12-24-19)28-8-6-22-7-9-28/h2-5,12-14,22H,6-11H2,1H3,(H,24,25,26,27)
InChIKeySNSZKJPBYIHUPY-UHFFFAOYSA-N
MW404.48 g/mol
LogP2.17
Rot. Bonds6

About 8-(2-methoxyethyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

8-(2-methoxyethyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 58300114) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is 8-(2-methoxyethyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

Compound Name8-(2-methoxyethyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID58300114
Molecular FormulaC21H24N8O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name8-(2-methoxyethyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCOCCn1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21
InChIInChI=1S/C21H24N8O/c1-30-11-10-29-18-14-23-5-4-16(18)17-13-25-21(27-20(17)29)26-19-3-2-15(12-24-19)28-8-6-22-7-9-28/h2-5,12-14,22H,6-11H2,1H3,(H,24,25,26,27)
InChIKeySNSZKJPBYIHUPY-UHFFFAOYSA-N
XLogP2.17
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-(2-methoxyethyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxyethyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The IUPAC name of 8-(2-methoxyethyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 58300114) is 8-(2-methoxyethyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.
What is the SMILES notation for 8-(2-methoxyethyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The canonical SMILES for 8-(2-methoxyethyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is COCCn1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21.
What is the InChIKey of 8-(2-methoxyethyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The InChIKey is SNSZKJPBYIHUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O/c1-30-11-10-29-18-14-23-5-4-16(18)17-13-25-21(27-20(17)29)26-19-3-2-15(12-24-19)28-8-6-22-7-9-28/h2-5,12-14,22H,6-11H2,1H3,(H,24,25,26,27).
What are the key properties of 8-(2-methoxyethyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
8-(2-methoxyethyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine has a molecular weight of 404.48 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxyethyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is sourced from PubChem (CID 58300114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).