[(2S)-1-methyl-5-(pyridin-2-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol

C17H22N4O — CID 75529230

IUPAC[(2S)-1-methyl-5-(pyridin-2-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
SMILESCN1c2ncccc2CN(Cc2ccccn2)CC[C@H]1CO
InChIInChI=1S/C17H22N4O/c1-20-16(13-22)7-10-21(12-15-6-2-3-8-18-15)11-14-5-4-9-19-17(14)20/h2-6,8-9,16,22H,7,10-13H2,1H3/t16-/m0/s1
InChIKeyXJSYWOPFFVRDEG-INIZCTEOSA-N
MW298.39 g/mol
LogP1.68
Rot. Bonds3

About [(2S)-1-methyl-5-(pyridin-2-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol

[(2S)-1-methyl-5-(pyridin-2-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol (PubChem CID 75529230) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is [(2S)-1-methyl-5-(pyridin-2-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-methyl-5-(pyridin-2-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
PubChem CID75529230
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name[(2S)-1-methyl-5-(pyridin-2-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
SMILESCN1c2ncccc2CN(Cc2ccccn2)CC[C@H]1CO
InChIInChI=1S/C17H22N4O/c1-20-16(13-22)7-10-21(12-15-6-2-3-8-18-15)11-14-5-4-9-19-17(14)20/h2-6,8-9,16,22H,7,10-13H2,1H3/t16-/m0/s1
InChIKeyXJSYWOPFFVRDEG-INIZCTEOSA-N
XLogP1.68
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methyl-5-(pyridin-2-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The IUPAC name of [(2S)-1-methyl-5-(pyridin-2-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol (CID 75529230) is [(2S)-1-methyl-5-(pyridin-2-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-methyl-5-(pyridin-2-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The canonical SMILES for [(2S)-1-methyl-5-(pyridin-2-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol is CN1c2ncccc2CN(Cc2ccccn2)CC[C@H]1CO.
What is the InChIKey of [(2S)-1-methyl-5-(pyridin-2-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The InChIKey is XJSYWOPFFVRDEG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22N4O/c1-20-16(13-22)7-10-21(12-15-6-2-3-8-18-15)11-14-5-4-9-19-17(14)20/h2-6,8-9,16,22H,7,10-13H2,1H3/t16-/m0/s1.
What are the key properties of [(2S)-1-methyl-5-(pyridin-2-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
[(2S)-1-methyl-5-(pyridin-2-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol has a molecular weight of 298.39 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methyl-5-(pyridin-2-ylmethyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol is sourced from PubChem (CID 75529230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).