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

C17H23N3OS — CID 75529325

IUPAC[(2S)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol
SMILESCc1ccc(CN2CC[C@@H](CO)N(C)c3cccnc3C2)s1
InChIInChI=1S/C17H23N3OS/c1-13-5-6-15(22-13)10-20-9-7-14(12-21)19(2)17-4-3-8-18-16(17)11-20/h3-6,8,14,21H,7,9-12H2,1-2H3/t14-/m0/s1
InChIKeyXQVFYXDDCKAFQN-AWEZNQCLSA-N
MW317.46 g/mol
LogP2.65
Rot. Bonds3

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

[(2S)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol (PubChem CID 75529325) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is [(2S)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol
PubChem CID75529325
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name[(2S)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol
SMILESCc1ccc(CN2CC[C@@H](CO)N(C)c3cccnc3C2)s1
InChIInChI=1S/C17H23N3OS/c1-13-5-6-15(22-13)10-20-9-7-14(12-21)19(2)17-4-3-8-18-16(17)11-20/h3-6,8,14,21H,7,9-12H2,1-2H3/t14-/m0/s1
InChIKeyXQVFYXDDCKAFQN-AWEZNQCLSA-N
XLogP2.65
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.65
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-[(5-methylthiophen-2-yl)methyl]-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol?
The IUPAC name of [(2S)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol (CID 75529325) is [(2S)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol?
The canonical SMILES for [(2S)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol is Cc1ccc(CN2CC[C@@H](CO)N(C)c3cccnc3C2)s1.
What is the InChIKey of [(2S)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol?
The InChIKey is XQVFYXDDCKAFQN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-13-5-6-15(22-13)10-20-9-7-14(12-21)19(2)17-4-3-8-18-16(17)11-20/h3-6,8,14,21H,7,9-12H2,1-2H3/t14-/m0/s1.
What are the key properties of [(2S)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol?
[(2S)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol has a molecular weight of 317.46 g/mol, XLogP of 2.65, 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-[(5-methylthiophen-2-yl)methyl]-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol is sourced from PubChem (CID 75529325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).