[(2S)-1,9-dimethyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-b][1,5]diazocin-2-yl]methanol

C12H19N3O — CID 75529274

IUPAC[(2S)-1,9-dimethyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-b][1,5]diazocin-2-yl]methanol
SMILESCc1ccc2c(n1)N(C)[C@H](CO)CCNC2
InChIInChI=1S/C12H19N3O/c1-9-3-4-10-7-13-6-5-11(8-16)15(2)12(10)14-9/h3-4,11,13,16H,5-8H2,1-2H3/t11-/m0/s1
InChIKeySQWOYWAMWYZLDY-NSHDSACASA-N
MW221.30 g/mol
LogP0.68
Rot. Bonds1

About [(2S)-1,9-dimethyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-b][1,5]diazocin-2-yl]methanol

[(2S)-1,9-dimethyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-b][1,5]diazocin-2-yl]methanol (PubChem CID 75529274) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is [(2S)-1,9-dimethyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-b][1,5]diazocin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1,9-dimethyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-b][1,5]diazocin-2-yl]methanol
PubChem CID75529274
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name[(2S)-1,9-dimethyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-b][1,5]diazocin-2-yl]methanol
SMILESCc1ccc2c(n1)N(C)[C@H](CO)CCNC2
InChIInChI=1S/C12H19N3O/c1-9-3-4-10-7-13-6-5-11(8-16)15(2)12(10)14-9/h3-4,11,13,16H,5-8H2,1-2H3/t11-/m0/s1
InChIKeySQWOYWAMWYZLDY-NSHDSACASA-N
XLogP0.68
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1,9-dimethyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-b][1,5]diazocin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1,9-dimethyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The IUPAC name of [(2S)-1,9-dimethyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-b][1,5]diazocin-2-yl]methanol (CID 75529274) is [(2S)-1,9-dimethyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-b][1,5]diazocin-2-yl]methanol.
What is the SMILES notation for [(2S)-1,9-dimethyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The canonical SMILES for [(2S)-1,9-dimethyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-b][1,5]diazocin-2-yl]methanol is Cc1ccc2c(n1)N(C)[C@H](CO)CCNC2.
What is the InChIKey of [(2S)-1,9-dimethyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The InChIKey is SQWOYWAMWYZLDY-NSHDSACASA-N. The full InChI is InChI=1S/C12H19N3O/c1-9-3-4-10-7-13-6-5-11(8-16)15(2)12(10)14-9/h3-4,11,13,16H,5-8H2,1-2H3/t11-/m0/s1.
What are the key properties of [(2S)-1,9-dimethyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-b][1,5]diazocin-2-yl]methanol?
[(2S)-1,9-dimethyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-b][1,5]diazocin-2-yl]methanol has a molecular weight of 221.30 g/mol, XLogP of 0.68, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,9-dimethyl-3,4,5,6-tetrahydro-2H-pyrido[2,3-b][1,5]diazocin-2-yl]methanol is sourced from PubChem (CID 75529274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).