[(2S)-5-(furan-2-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol

C17H23N3O2 — CID 75529281

IUPAC[(2S)-5-(furan-2-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
SMILESCc1ccc2c(n1)N(C)[C@H](CO)CCN(Cc1ccco1)C2
InChIInChI=1S/C17H23N3O2/c1-13-5-6-14-10-20(11-16-4-3-9-22-16)8-7-15(12-21)19(2)17(14)18-13/h3-6,9,15,21H,7-8,10-12H2,1-2H3/t15-/m0/s1
InChIKeyPQGJHZTZBIHTEJ-HNNXBMFYSA-N
MW301.39 g/mol
LogP2.19
Rot. Bonds3

About [(2S)-5-(furan-2-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol

[(2S)-5-(furan-2-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol (PubChem CID 75529281) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is [(2S)-5-(furan-2-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-5-(furan-2-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
PubChem CID75529281
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name[(2S)-5-(furan-2-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
SMILESCc1ccc2c(n1)N(C)[C@H](CO)CCN(Cc1ccco1)C2
InChIInChI=1S/C17H23N3O2/c1-13-5-6-14-10-20(11-16-4-3-9-22-16)8-7-15(12-21)19(2)17(14)18-13/h3-6,9,15,21H,7-8,10-12H2,1-2H3/t15-/m0/s1
InChIKeyPQGJHZTZBIHTEJ-HNNXBMFYSA-N
XLogP2.19
TPSA52.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5-(furan-2-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The IUPAC name of [(2S)-5-(furan-2-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol (CID 75529281) is [(2S)-5-(furan-2-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol.
What is the SMILES notation for [(2S)-5-(furan-2-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The canonical SMILES for [(2S)-5-(furan-2-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol is Cc1ccc2c(n1)N(C)[C@H](CO)CCN(Cc1ccco1)C2.
What is the InChIKey of [(2S)-5-(furan-2-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The InChIKey is PQGJHZTZBIHTEJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-13-5-6-14-10-20(11-16-4-3-9-22-16)8-7-15(12-21)19(2)17(14)18-13/h3-6,9,15,21H,7-8,10-12H2,1-2H3/t15-/m0/s1.
What are the key properties of [(2S)-5-(furan-2-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
[(2S)-5-(furan-2-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol has a molecular weight of 301.39 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-(furan-2-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol is sourced from PubChem (CID 75529281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).