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

C17H29N3O — CID 100628535

IUPAC[(2S)-5-(2,2-dimethylpropyl)-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(CC(C)(C)C)C2
InChIInChI=1S/C17H29N3O/c1-13-6-7-14-10-20(12-17(2,3)4)9-8-15(11-21)19(5)16(14)18-13/h6-7,15,21H,8-12H2,1-5H3/t15-/m0/s1
InChIKeyCDBYBHABQUOBKE-HNNXBMFYSA-N
MW291.44 g/mol
LogP2.44
Rot. Bonds2

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

[(2S)-5-(2,2-dimethylpropyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol (PubChem CID 100628535) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is [(2S)-5-(2,2-dimethylpropyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-5-(2,2-dimethylpropyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
PubChem CID100628535
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name[(2S)-5-(2,2-dimethylpropyl)-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(CC(C)(C)C)C2
InChIInChI=1S/C17H29N3O/c1-13-6-7-14-10-20(12-17(2,3)4)9-8-15(11-21)19(5)16(14)18-13/h6-7,15,21H,8-12H2,1-5H3/t15-/m0/s1
InChIKeyCDBYBHABQUOBKE-HNNXBMFYSA-N
XLogP2.44
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5-(2,2-dimethylpropyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The IUPAC name of [(2S)-5-(2,2-dimethylpropyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol (CID 100628535) is [(2S)-5-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The canonical SMILES for [(2S)-5-(2,2-dimethylpropyl)-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(CC(C)(C)C)C2.
What is the InChIKey of [(2S)-5-(2,2-dimethylpropyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The InChIKey is CDBYBHABQUOBKE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-13-6-7-14-10-20(12-17(2,3)4)9-8-15(11-21)19(5)16(14)18-13/h6-7,15,21H,8-12H2,1-5H3/t15-/m0/s1.
What are the key properties of [(2S)-5-(2,2-dimethylpropyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
[(2S)-5-(2,2-dimethylpropyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol has a molecular weight of 291.44 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-(2,2-dimethylpropyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol is sourced from PubChem (CID 100628535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).