2-[4-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]piperazin-1-yl]ethanol

C21H26N8O — CID 67527493

IUPAC2-[4-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]piperazin-1-yl]ethanol
SMILESCNc1nc2[nH]c(-c3cccc(N4CCN(CCO)CC4)n3)cc2c2c1ncn2C
InChIInChI=1S/C21H26N8O/c1-22-21-18-19(27(2)13-23-18)14-12-16(25-20(14)26-21)15-4-3-5-17(24-15)29-8-6-28(7-9-29)10-11-30/h3-5,12-13,30H,6-11H2,1-2H3,(H2,22,25,26)
InChIKeyWYVIWCQYOHXDIL-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.67
Rot. Bonds5

About 2-[4-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]piperazin-1-yl]ethanol

2-[4-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]piperazin-1-yl]ethanol (PubChem CID 67527493) has the molecular formula C21H26N8O and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[4-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]piperazin-1-yl]ethanol
PubChem CID67527493
Molecular FormulaC21H26N8O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Name2-[4-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]piperazin-1-yl]ethanol
SMILESCNc1nc2[nH]c(-c3cccc(N4CCN(CCO)CC4)n3)cc2c2c1ncn2C
InChIInChI=1S/C21H26N8O/c1-22-21-18-19(27(2)13-23-18)14-12-16(25-20(14)26-21)15-4-3-5-17(24-15)29-8-6-28(7-9-29)10-11-30/h3-5,12-13,30H,6-11H2,1-2H3,(H2,22,25,26)
InChIKeyWYVIWCQYOHXDIL-UHFFFAOYSA-N
XLogP1.67
TPSA98.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]piperazin-1-yl]ethanol (CID 67527493) is 2-[4-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]piperazin-1-yl]ethanol is CNc1nc2[nH]c(-c3cccc(N4CCN(CCO)CC4)n3)cc2c2c1ncn2C.
What is the InChIKey of 2-[4-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]piperazin-1-yl]ethanol?
The InChIKey is WYVIWCQYOHXDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O/c1-22-21-18-19(27(2)13-23-18)14-12-16(25-20(14)26-21)15-4-3-5-17(24-15)29-8-6-28(7-9-29)10-11-30/h3-5,12-13,30H,6-11H2,1-2H3,(H2,22,25,26).
What are the key properties of 2-[4-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]piperazin-1-yl]ethanol?
2-[4-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]piperazin-1-yl]ethanol has a molecular weight of 406.49 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 67527493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).