5-methyl-1-[(1S,5R)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one

C22H42N2O — CID 166800540

IUPAC5-methyl-1-[(1S,5R)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one
SMILESCCCCCCC(C)CN1[C@@H]2CC[C@H]1CN(C(=O)CCCC(C)C)C2
InChIInChI=1S/C22H42N2O/c1-5-6-7-8-11-19(4)15-24-20-13-14-21(24)17-23(16-20)22(25)12-9-10-18(2)3/h18-21H,5-17H2,1-4H3/t19?,20-,21+
InChIKeyWTMKOZOMRLLZIN-SEJPIABJSA-N
MW350.59 g/mol
LogP5.09
Rot. Bonds11

About 5-methyl-1-[(1S,5R)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one

5-methyl-1-[(1S,5R)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one (PubChem CID 166800540) has the molecular formula C22H42N2O and a molecular weight of 350.59 g/mol. Its IUPAC name is 5-methyl-1-[(1S,5R)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one.

Molecular Properties

Compound Name5-methyl-1-[(1S,5R)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one
PubChem CID166800540
Molecular FormulaC22H42N2O
Molecular Weight350.59 g/mol
Exact Mass350.33
IUPAC Name5-methyl-1-[(1S,5R)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one
SMILESCCCCCCC(C)CN1[C@@H]2CC[C@H]1CN(C(=O)CCCC(C)C)C2
InChIInChI=1S/C22H42N2O/c1-5-6-7-8-11-19(4)15-24-20-13-14-21(24)17-23(16-20)22(25)12-9-10-18(2)3/h18-21H,5-17H2,1-4H3/t19?,20-,21+
InChIKeyWTMKOZOMRLLZIN-SEJPIABJSA-N
XLogP5.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.59
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one
CID 170268562
ethane;1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pentan-1-one
CID 166118603
(1S,5R)-3-(5-methylhexyl)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octane
CID 170040117
5-methyl-1-[(1S,5R)-8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one
CID 167108570
1-[(3S)-3,5-diethyl-4-(2-methylpropyl)piperazin-1-yl]-5-methyloctan-1-one
CID 174094814
1-(3,4-dihydroxypyrrolidin-1-yl)-5-methylhexan-1-one
CID 130410946
9-methyl-1-pyrrolidin-1-yltetradecan-1-one
CID 91705079
(1S,5R)-3-(5-methylheptyl)-8-octyl-3,8-diazabicyclo[3.2.1]octane
CID 170008963
(1S,5R)-8-(2-hexyloctyl)-3-(5-methylnonyl)-3,8-diazabicyclo[3.2.1]octane
CID 170006831
1-(3-hydroxyazetidin-1-yl)dodecan-1-one
CID 65428081
1-(3,4-dihydroxypyrrolidin-1-yl)octan-1-one
CID 86230613
1-(3-hydroxyazetidin-1-yl)nonan-1-one
CID 63105492

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(1S,5R)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one?
The IUPAC name of 5-methyl-1-[(1S,5R)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one (CID 166800540) is 5-methyl-1-[(1S,5R)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one.
What is the SMILES notation for 5-methyl-1-[(1S,5R)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one?
The canonical SMILES for 5-methyl-1-[(1S,5R)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one is CCCCCCC(C)CN1[C@@H]2CC[C@H]1CN(C(=O)CCCC(C)C)C2.
What is the InChIKey of 5-methyl-1-[(1S,5R)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one?
The InChIKey is WTMKOZOMRLLZIN-SEJPIABJSA-N. The full InChI is InChI=1S/C22H42N2O/c1-5-6-7-8-11-19(4)15-24-20-13-14-21(24)17-23(16-20)22(25)12-9-10-18(2)3/h18-21H,5-17H2,1-4H3/t19?,20-,21+.
What are the key properties of 5-methyl-1-[(1S,5R)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one?
5-methyl-1-[(1S,5R)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one has a molecular weight of 350.59 g/mol, XLogP of 5.09, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(1S,5R)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one is sourced from PubChem (CID 166800540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).