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

C16H27N3O — CID 100654508

IUPAC[(2S)-1,9-dimethyl-5-(2-methylpropyl)-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)C2
InChIInChI=1S/C16H27N3O/c1-12(2)9-19-8-7-15(11-20)18(4)16-14(10-19)6-5-13(3)17-16/h5-6,12,15,20H,7-11H2,1-4H3/t15-/m0/s1
InChIKeyDLMPWCMQOPGKRA-HNNXBMFYSA-N
MW277.41 g/mol
LogP2.05
Rot. Bonds3

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

[(2S)-1,9-dimethyl-5-(2-methylpropyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol (PubChem CID 100654508) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is [(2S)-1,9-dimethyl-5-(2-methylpropyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1,9-dimethyl-5-(2-methylpropyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
PubChem CID100654508
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name[(2S)-1,9-dimethyl-5-(2-methylpropyl)-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)C2
InChIInChI=1S/C16H27N3O/c1-12(2)9-19-8-7-15(11-20)18(4)16-14(10-19)6-5-13(3)17-16/h5-6,12,15,20H,7-11H2,1-4H3/t15-/m0/s1
InChIKeyDLMPWCMQOPGKRA-HNNXBMFYSA-N
XLogP2.05
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1,9-dimethyl-5-(2-methylpropyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The IUPAC name of [(2S)-1,9-dimethyl-5-(2-methylpropyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol (CID 100654508) is [(2S)-1,9-dimethyl-5-(2-methylpropyl)-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-(2-methylpropyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The canonical SMILES for [(2S)-1,9-dimethyl-5-(2-methylpropyl)-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)C2.
What is the InChIKey of [(2S)-1,9-dimethyl-5-(2-methylpropyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The InChIKey is DLMPWCMQOPGKRA-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-12(2)9-19-8-7-15(11-20)18(4)16-14(10-19)6-5-13(3)17-16/h5-6,12,15,20H,7-11H2,1-4H3/t15-/m0/s1.
What are the key properties of [(2S)-1,9-dimethyl-5-(2-methylpropyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
[(2S)-1,9-dimethyl-5-(2-methylpropyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol has a molecular weight of 277.41 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,9-dimethyl-5-(2-methylpropyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol is sourced from PubChem (CID 100654508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).