(6S)-5-tert-butyl-3-[1-[(2R,3R)-2,3-dimethylpiperidin-1-yl]ethyl]-1-ethyl-6-methyl-3,6-dihydro-2H-pyridine

C21H40N2 — CID 154953066

IUPAC(6S)-5-tert-butyl-3-[1-[(2R,3R)-2,3-dimethylpiperidin-1-yl]ethyl]-1-ethyl-6-methyl-3,6-dihydro-2H-pyridine
SMILESCCN1CC(C(C)N2CCC[C@@H](C)[C@H]2C)C=C(C(C)(C)C)[C@@H]1C
InChIInChI=1S/C21H40N2/c1-9-22-14-19(13-20(18(22)5)21(6,7)8)17(4)23-12-10-11-15(2)16(23)3/h13,15-19H,9-12,14H2,1-8H3/t15-,16-,17?,18+,19?/m1/s1
InChIKeyJZUAGKWTAJXZFT-LWICZACBSA-N
MW320.57 g/mol
LogP4.81
Rot. Bonds3

About (6S)-5-tert-butyl-3-[1-[(2R,3R)-2,3-dimethylpiperidin-1-yl]ethyl]-1-ethyl-6-methyl-3,6-dihydro-2H-pyridine

(6S)-5-tert-butyl-3-[1-[(2R,3R)-2,3-dimethylpiperidin-1-yl]ethyl]-1-ethyl-6-methyl-3,6-dihydro-2H-pyridine (PubChem CID 154953066) has the molecular formula C21H40N2 and a molecular weight of 320.57 g/mol. Its IUPAC name is (6S)-5-tert-butyl-3-[1-[(2R,3R)-2,3-dimethylpiperidin-1-yl]ethyl]-1-ethyl-6-methyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name(6S)-5-tert-butyl-3-[1-[(2R,3R)-2,3-dimethylpiperidin-1-yl]ethyl]-1-ethyl-6-methyl-3,6-dihydro-2H-pyridine
PubChem CID154953066
Molecular FormulaC21H40N2
Molecular Weight320.57 g/mol
Exact Mass320.32
IUPAC Name(6S)-5-tert-butyl-3-[1-[(2R,3R)-2,3-dimethylpiperidin-1-yl]ethyl]-1-ethyl-6-methyl-3,6-dihydro-2H-pyridine
SMILESCCN1CC(C(C)N2CCC[C@@H](C)[C@H]2C)C=C(C(C)(C)C)[C@@H]1C
InChIInChI=1S/C21H40N2/c1-9-22-14-19(13-20(18(22)5)21(6,7)8)17(4)23-12-10-11-15(2)16(23)3/h13,15-19H,9-12,14H2,1-8H3/t15-,16-,17?,18+,19?/m1/s1
InChIKeyJZUAGKWTAJXZFT-LWICZACBSA-N
XLogP4.81
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.57
LogP ≤ 54.81
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

(1S,2R,10Z,16S,23Z,27R)-5,18-Diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-triene
CID 21589788
(1R,2S,10Z,16R,23Z,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-triene
CID 10407437
N-[(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl]-N,1-dimethyl-4-piperidinamine
CID 2846119
N-[(4-isopropenyl-1-cyclohexen-1-yl)methyl]-N,1-dimethyl-4-piperidinamine
CID 6456299
1-(4-Prop-1-en-2-ylcyclohex-2-en-1-yl)piperidine
CID 12485228
1-(6-Prop-1-en-2-ylcyclohex-2-en-1-yl)piperidine
CID 12485229
N-[3-(dimethylamino)propyl]-N-[(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl]-N',N'-dimethyl-1,3-propanediamine
CID 2845580
(2S)-N-ethyl-2,6-dimethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]hept-5-en-1-amine
CID 26326173
3,3-difluoro-4-propan-2-yl-1-[5-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)hexan-2-yl]piperidine
CID 156517873
N-[3-(dimethylamino)propyl]-N-[(4-isopropenyl-1-cyclohexen-1-yl)methyl]-N',N'-dimethyl-1,3-propanediamine
CID 6456336
1-(2,7-Dimethyl-2,7-octa-dienyl)-2,5-diisopropenylpiperidine
CID 85907075
4,6,6,7-Tetramethyl-1-azabicyclo[3.3.1]non-3-ene
CID 154573963

Frequently Asked Questions

What is the IUPAC name of (6S)-5-tert-butyl-3-[1-[(2R,3R)-2,3-dimethylpiperidin-1-yl]ethyl]-1-ethyl-6-methyl-3,6-dihydro-2H-pyridine?
The IUPAC name of (6S)-5-tert-butyl-3-[1-[(2R,3R)-2,3-dimethylpiperidin-1-yl]ethyl]-1-ethyl-6-methyl-3,6-dihydro-2H-pyridine (CID 154953066) is (6S)-5-tert-butyl-3-[1-[(2R,3R)-2,3-dimethylpiperidin-1-yl]ethyl]-1-ethyl-6-methyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for (6S)-5-tert-butyl-3-[1-[(2R,3R)-2,3-dimethylpiperidin-1-yl]ethyl]-1-ethyl-6-methyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for (6S)-5-tert-butyl-3-[1-[(2R,3R)-2,3-dimethylpiperidin-1-yl]ethyl]-1-ethyl-6-methyl-3,6-dihydro-2H-pyridine is CCN1CC(C(C)N2CCC[C@@H](C)[C@H]2C)C=C(C(C)(C)C)[C@@H]1C.
What is the InChIKey of (6S)-5-tert-butyl-3-[1-[(2R,3R)-2,3-dimethylpiperidin-1-yl]ethyl]-1-ethyl-6-methyl-3,6-dihydro-2H-pyridine?
The InChIKey is JZUAGKWTAJXZFT-LWICZACBSA-N. The full InChI is InChI=1S/C21H40N2/c1-9-22-14-19(13-20(18(22)5)21(6,7)8)17(4)23-12-10-11-15(2)16(23)3/h13,15-19H,9-12,14H2,1-8H3/t15-,16-,17?,18+,19?/m1/s1.
What are the key properties of (6S)-5-tert-butyl-3-[1-[(2R,3R)-2,3-dimethylpiperidin-1-yl]ethyl]-1-ethyl-6-methyl-3,6-dihydro-2H-pyridine?
(6S)-5-tert-butyl-3-[1-[(2R,3R)-2,3-dimethylpiperidin-1-yl]ethyl]-1-ethyl-6-methyl-3,6-dihydro-2H-pyridine has a molecular weight of 320.57 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-tert-butyl-3-[1-[(2R,3R)-2,3-dimethylpiperidin-1-yl]ethyl]-1-ethyl-6-methyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 154953066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).