(3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2-methylpropyl)piperidin-2-one

C17H28N2O — CID 126545847

IUPAC(3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2-methylpropyl)piperidin-2-one
SMILESC=C(/C=C\C=C/C)[C@@H]1C[C@H](N)C(=O)N(CC(C)C)[C@@H]1C
InChIInChI=1S/C17H28N2O/c1-6-7-8-9-13(4)15-10-16(18)17(20)19(14(15)5)11-12(2)3/h6-9,12,14-16H,4,10-11,18H2,1-3,5H3/b7-6-,9-8-/t14-,15+,16+/m1/s1
InChIKeyKNVUAGAXEONYGC-MJWLPHJRSA-N
MW276.42 g/mol
LogP2.90
Rot. Bonds5

About (3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2-methylpropyl)piperidin-2-one

(3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2-methylpropyl)piperidin-2-one (PubChem CID 126545847) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is (3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2-methylpropyl)piperidin-2-one.

Molecular Properties

Compound Name(3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2-methylpropyl)piperidin-2-one
PubChem CID126545847
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name(3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2-methylpropyl)piperidin-2-one
SMILESC=C(/C=C\C=C/C)[C@@H]1C[C@H](N)C(=O)N(CC(C)C)[C@@H]1C
InChIInChI=1S/C17H28N2O/c1-6-7-8-9-13(4)15-10-16(18)17(20)19(14(15)5)11-12(2)3/h6-9,12,14-16H,4,10-11,18H2,1-3,5H3/b7-6-,9-8-/t14-,15+,16+/m1/s1
InChIKeyKNVUAGAXEONYGC-MJWLPHJRSA-N
XLogP2.90
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N,2-dimethyl-N-piperidin-4-ylpropanamide
CID 70870290
6-[4-(5-Fluoro-2-methylhexa-2,4-dien-3-yl)piperidine-1-carbonyl]piperidin-2-one
CID 91601101
3-Amino-5-(6-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-propylpiperidin-2-one
CID 123549785
3-Amino-6-methyl-5-(2,5,6-trifluorocyclohepta-1,3,5-trien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 123663470
3-Amino-6-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 124022450
(3S,5S)-3-amino-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-1-(2-methylpropyl)piperidin-2-one
CID 126545846
(3S,5S,6R)-3-amino-6-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 134491133
(3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-[(3Z,5E)-3,4,6-trifluorohepta-1,3,5-trien-2-yl]piperidin-2-one
CID 139483884
(3S,5S,6R)-3-amino-5-[(3E,5Z)-4-fluoro-3-methylhepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 139483887
(3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(3,3,3-trifluoropropyl)piperidin-2-one
CID 139483890
(3S,5S)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 139483931
(3S,5S,6R)-3-amino-6-methyl-5-(4,6,7-trifluorocyclohepta-1,4,6-trien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 144380762

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2-methylpropyl)piperidin-2-one?
The IUPAC name of (3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2-methylpropyl)piperidin-2-one (CID 126545847) is (3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2-methylpropyl)piperidin-2-one.
What is the SMILES notation for (3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2-methylpropyl)piperidin-2-one?
The canonical SMILES for (3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2-methylpropyl)piperidin-2-one is C=C(/C=C\C=C/C)[C@@H]1C[C@H](N)C(=O)N(CC(C)C)[C@@H]1C.
What is the InChIKey of (3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2-methylpropyl)piperidin-2-one?
The InChIKey is KNVUAGAXEONYGC-MJWLPHJRSA-N. The full InChI is InChI=1S/C17H28N2O/c1-6-7-8-9-13(4)15-10-16(18)17(20)19(14(15)5)11-12(2)3/h6-9,12,14-16H,4,10-11,18H2,1-3,5H3/b7-6-,9-8-/t14-,15+,16+/m1/s1.
What are the key properties of (3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2-methylpropyl)piperidin-2-one?
(3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2-methylpropyl)piperidin-2-one has a molecular weight of 276.42 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2-methylpropyl)piperidin-2-one is sourced from PubChem (CID 126545847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).