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

C18H30N4O — CID 75529260

IUPAC[(2S)-1,9-dimethyl-5-(1-methylpiperidin-4-yl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
SMILESCc1ccc2c(n1)N(C)[C@H](CO)CCN(C1CCN(C)CC1)C2
InChIInChI=1S/C18H30N4O/c1-14-4-5-15-12-22(16-6-9-20(2)10-7-16)11-8-17(13-23)21(3)18(15)19-14/h4-5,16-17,23H,6-13H2,1-3H3/t17-/m0/s1
InChIKeyJVAOYDXLUBSQCL-KRWDZBQOSA-N
MW318.46 g/mol
LogP1.49
Rot. Bonds2

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

[(2S)-1,9-dimethyl-5-(1-methylpiperidin-4-yl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol (PubChem CID 75529260) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is [(2S)-1,9-dimethyl-5-(1-methylpiperidin-4-yl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1,9-dimethyl-5-(1-methylpiperidin-4-yl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
PubChem CID75529260
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name[(2S)-1,9-dimethyl-5-(1-methylpiperidin-4-yl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
SMILESCc1ccc2c(n1)N(C)[C@H](CO)CCN(C1CCN(C)CC1)C2
InChIInChI=1S/C18H30N4O/c1-14-4-5-15-12-22(16-6-9-20(2)10-7-16)11-8-17(13-23)21(3)18(15)19-14/h4-5,16-17,23H,6-13H2,1-3H3/t17-/m0/s1
InChIKeyJVAOYDXLUBSQCL-KRWDZBQOSA-N
XLogP1.49
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1,9-dimethyl-5-(1-methylpiperidin-4-yl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The IUPAC name of [(2S)-1,9-dimethyl-5-(1-methylpiperidin-4-yl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol (CID 75529260) is [(2S)-1,9-dimethyl-5-(1-methylpiperidin-4-yl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol.
What is the SMILES notation for [(2S)-1,9-dimethyl-5-(1-methylpiperidin-4-yl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The canonical SMILES for [(2S)-1,9-dimethyl-5-(1-methylpiperidin-4-yl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol is Cc1ccc2c(n1)N(C)[C@H](CO)CCN(C1CCN(C)CC1)C2.
What is the InChIKey of [(2S)-1,9-dimethyl-5-(1-methylpiperidin-4-yl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The InChIKey is JVAOYDXLUBSQCL-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H30N4O/c1-14-4-5-15-12-22(16-6-9-20(2)10-7-16)11-8-17(13-23)21(3)18(15)19-14/h4-5,16-17,23H,6-13H2,1-3H3/t17-/m0/s1.
What are the key properties of [(2S)-1,9-dimethyl-5-(1-methylpiperidin-4-yl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
[(2S)-1,9-dimethyl-5-(1-methylpiperidin-4-yl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol has a molecular weight of 318.46 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,9-dimethyl-5-(1-methylpiperidin-4-yl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol is sourced from PubChem (CID 75529260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).