2-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol

C22H25N5O — CID 172636676

IUPAC2-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol
SMILESCc1cccc(-c2nc3n(c2-c2ccnc(NCCO)c2)C2CCC3CC2)n1
InChIInChI=1S/C22H25N5O/c1-14-3-2-4-18(25-14)20-21(16-9-10-23-19(13-16)24-11-12-28)27-17-7-5-15(6-8-17)22(27)26-20/h2-4,9-10,13,15,17,28H,5-8,11-12H2,1H3,(H,23,24)
InChIKeyGYQIONLOEJVSIY-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.93
Rot. Bonds5

About 2-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol

2-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol (PubChem CID 172636676) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 2-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol
PubChem CID172636676
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name2-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol
SMILESCc1cccc(-c2nc3n(c2-c2ccnc(NCCO)c2)C2CCC3CC2)n1
InChIInChI=1S/C22H25N5O/c1-14-3-2-4-18(25-14)20-21(16-9-10-23-19(13-16)24-11-12-28)27-17-7-5-15(6-8-17)22(27)26-20/h2-4,9-10,13,15,17,28H,5-8,11-12H2,1H3,(H,23,24)
InChIKeyGYQIONLOEJVSIY-UHFFFAOYSA-N
XLogP3.93
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol?
The IUPAC name of 2-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol (CID 172636676) is 2-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol.
What is the SMILES notation for 2-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol?
The canonical SMILES for 2-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol is Cc1cccc(-c2nc3n(c2-c2ccnc(NCCO)c2)C2CCC3CC2)n1.
What is the InChIKey of 2-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol?
The InChIKey is GYQIONLOEJVSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-14-3-2-4-18(25-14)20-21(16-9-10-23-19(13-16)24-11-12-28)27-17-7-5-15(6-8-17)22(27)26-20/h2-4,9-10,13,15,17,28H,5-8,11-12H2,1H3,(H,23,24).
What are the key properties of 2-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol?
2-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol has a molecular weight of 375.48 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-3-yl]-2-pyridinyl]amino]ethanol is sourced from PubChem (CID 172636676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).