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

C16H28N2O — CID 167108570

IUPAC5-methyl-1-[(1S,5R)-8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one
SMILESC=CCN1[C@@H]2CC[C@H]1CN(C(=O)CCCC(C)C)C2
InChIInChI=1S/C16H28N2O/c1-4-10-18-14-8-9-15(18)12-17(11-14)16(19)7-5-6-13(2)3/h4,13-15H,1,5-12H2,2-3H3/t14-,15+
InChIKeyNMUBQBYGHHVZCX-GASCZTMLSA-N
MW264.41 g/mol
LogP2.67
Rot. Bonds6

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

5-methyl-1-[(1S,5R)-8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one (PubChem CID 167108570) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 5-methyl-1-[(1S,5R)-8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one.

Molecular Properties

Compound Name5-methyl-1-[(1S,5R)-8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one
PubChem CID167108570
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name5-methyl-1-[(1S,5R)-8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one
SMILESC=CCN1[C@@H]2CC[C@H]1CN(C(=O)CCCC(C)C)C2
InChIInChI=1S/C16H28N2O/c1-4-10-18-14-8-9-15(18)12-17(11-14)16(19)7-5-6-13(2)3/h4,13-15H,1,5-12H2,2-3H3/t14-,15+
InChIKeyNMUBQBYGHHVZCX-GASCZTMLSA-N
XLogP2.67
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydroxypyrrolidin-1-yl)-5-methylhexan-1-one
CID 130410946
5-methyl-1-[(1S,5R)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one
CID 166800540
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
1-[(9aR)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-5-methylhexan-1-one
CID 95128221
5-methyl-1-(7-propan-2-yl-2,7-diazaspiro[3.5]nonan-2-yl)hexan-1-one
CID 164720078
4-methyl-N-[[(1R,5S)-8-(5-methylhexanoyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pentanamide
CID 166370520
1-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-5-methylhexan-1-one
CID 115276540
5-methyl-1-[4-(4-methylpentyl)piperazin-1-yl]hexan-1-one
CID 171725805
8-methylnon-1-en-4-one
CID 116659508
1-(4-prop-2-enylpiperazin-1-yl)pentan-1-one
CID 6466246
1-[(3S)-3,5-diethyl-4-(2-methylpropyl)piperazin-1-yl]-5-methyloctan-1-one
CID 174094814

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(1S,5R)-8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one?
The IUPAC name of 5-methyl-1-[(1S,5R)-8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one (CID 167108570) is 5-methyl-1-[(1S,5R)-8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one.
What is the SMILES notation for 5-methyl-1-[(1S,5R)-8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one?
The canonical SMILES for 5-methyl-1-[(1S,5R)-8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one is C=CCN1[C@@H]2CC[C@H]1CN(C(=O)CCCC(C)C)C2.
What is the InChIKey of 5-methyl-1-[(1S,5R)-8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one?
The InChIKey is NMUBQBYGHHVZCX-GASCZTMLSA-N. The full InChI is InChI=1S/C16H28N2O/c1-4-10-18-14-8-9-15(18)12-17(11-14)16(19)7-5-6-13(2)3/h4,13-15H,1,5-12H2,2-3H3/t14-,15+.
What are the key properties of 5-methyl-1-[(1S,5R)-8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one?
5-methyl-1-[(1S,5R)-8-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one has a molecular weight of 264.41 g/mol, XLogP of 2.67, 6 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-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one is sourced from PubChem (CID 167108570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).