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

C18H29N3O — CID 75529291

IUPAC[(2S)-5-(cyclohexylmethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol
SMILESCN1c2cccnc2CN(CC2CCCCC2)CC[C@H]1CO
InChIInChI=1S/C18H29N3O/c1-20-16(14-22)9-11-21(12-15-6-3-2-4-7-15)13-17-18(20)8-5-10-19-17/h5,8,10,15-16,22H,2-4,6-7,9,11-14H2,1H3/t16-/m0/s1
InChIKeyXGHGEFDEAPIXLM-INIZCTEOSA-N
MW303.45 g/mol
LogP2.66
Rot. Bonds3

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

[(2S)-5-(cyclohexylmethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol (PubChem CID 75529291) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is [(2S)-5-(cyclohexylmethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-5-(cyclohexylmethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol
PubChem CID75529291
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name[(2S)-5-(cyclohexylmethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol
SMILESCN1c2cccnc2CN(CC2CCCCC2)CC[C@H]1CO
InChIInChI=1S/C18H29N3O/c1-20-16(14-22)9-11-21(12-15-6-3-2-4-7-15)13-17-18(20)8-5-10-19-17/h5,8,10,15-16,22H,2-4,6-7,9,11-14H2,1H3/t16-/m0/s1
InChIKeyXGHGEFDEAPIXLM-INIZCTEOSA-N
XLogP2.66
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5-(cyclohexylmethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol?
The IUPAC name of [(2S)-5-(cyclohexylmethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol (CID 75529291) is [(2S)-5-(cyclohexylmethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol.
What is the SMILES notation for [(2S)-5-(cyclohexylmethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol?
The canonical SMILES for [(2S)-5-(cyclohexylmethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol is CN1c2cccnc2CN(CC2CCCCC2)CC[C@H]1CO.
What is the InChIKey of [(2S)-5-(cyclohexylmethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol?
The InChIKey is XGHGEFDEAPIXLM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29N3O/c1-20-16(14-22)9-11-21(12-15-6-3-2-4-7-15)13-17-18(20)8-5-10-19-17/h5,8,10,15-16,22H,2-4,6-7,9,11-14H2,1H3/t16-/m0/s1.
What are the key properties of [(2S)-5-(cyclohexylmethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol?
[(2S)-5-(cyclohexylmethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol has a molecular weight of 303.45 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-(cyclohexylmethyl)-1-methyl-2,3,4,6-tetrahydropyrido[3,2-b][1,5]diazocin-2-yl]methanol is sourced from PubChem (CID 75529291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).