(2S,3S,4S)-2-(dibenzylamino)-4-methyl-1-pyridin-3-ylhex-5-en-3-ol

C26H30N2O — CID 118347056

IUPAC(2S,3S,4S)-2-(dibenzylamino)-4-methyl-1-pyridin-3-ylhex-5-en-3-ol
SMILESC=C[C@H](C)[C@H](O)[C@H](Cc1cccnc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H30N2O/c1-3-21(2)26(29)25(17-24-15-10-16-27-18-24)28(19-22-11-6-4-7-12-22)20-23-13-8-5-9-14-23/h3-16,18,21,25-26,29H,1,17,19-20H2,2H3/t21-,25-,26-/m0/s1
InChIKeyRWRIWYYTUHASLG-MZBJOSPHSA-N
MW386.54 g/mol
LogP4.88
Rot. Bonds10

About (2S,3S,4S)-2-(dibenzylamino)-4-methyl-1-pyridin-3-ylhex-5-en-3-ol

(2S,3S,4S)-2-(dibenzylamino)-4-methyl-1-pyridin-3-ylhex-5-en-3-ol (PubChem CID 118347056) has the molecular formula C26H30N2O and a molecular weight of 386.54 g/mol. Its IUPAC name is (2S,3S,4S)-2-(dibenzylamino)-4-methyl-1-pyridin-3-ylhex-5-en-3-ol.

Molecular Properties

Compound Name(2S,3S,4S)-2-(dibenzylamino)-4-methyl-1-pyridin-3-ylhex-5-en-3-ol
PubChem CID118347056
Molecular FormulaC26H30N2O
Molecular Weight386.54 g/mol
Exact Mass386.24
IUPAC Name(2S,3S,4S)-2-(dibenzylamino)-4-methyl-1-pyridin-3-ylhex-5-en-3-ol
SMILESC=C[C@H](C)[C@H](O)[C@H](Cc1cccnc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H30N2O/c1-3-21(2)26(29)25(17-24-15-10-16-27-18-24)28(19-22-11-6-4-7-12-22)20-23-13-8-5-9-14-23/h3-16,18,21,25-26,29H,1,17,19-20H2,2H3/t21-,25-,26-/m0/s1
InChIKeyRWRIWYYTUHASLG-MZBJOSPHSA-N
XLogP4.88
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-4-amino-2-(dibenzylamino)-1-phenyloct-7-en-3-ol
CID 69017314
(2S,3R,4R)-2-(dibenzylamino)-4-diphenylphosphoryl-1-phenylpentan-3-ol
CID 15315874
(2S,3S,4R)-2-(dibenzylamino)-4-diphenylphosphoryl-1-phenylpentan-3-ol
CID 15315873
(2R,3R)-2-(dibenzylamino)-1-phenylpentan-3-ol
CID 58894379
1-(4-phenylphenyl)-2-pyridin-3-ylethanol
CID 65455131
1-[4-(2-methylpropyl)phenyl]-2-pyridin-3-ylethanol
CID 104735785
(1S)-1-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]ethanol
CID 63371061
1-(dimethylamino)-3-pyridin-3-ylpropan-2-ol
CID 104736153
2-methyl-1-phenyl-3-pyridin-3-ylpropan-1-one
CID 104845055
4-propan-2-yloxy-1-pyridin-3-ylbutan-2-ol
CID 114998518
1-benzyl-1-propan-2-yl-3-(pyridin-3-ylmethyl)urea
CID 110706279
4-[[butan-2-yl(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 46988991

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-(dibenzylamino)-4-methyl-1-pyridin-3-ylhex-5-en-3-ol?
The IUPAC name of (2S,3S,4S)-2-(dibenzylamino)-4-methyl-1-pyridin-3-ylhex-5-en-3-ol (CID 118347056) is (2S,3S,4S)-2-(dibenzylamino)-4-methyl-1-pyridin-3-ylhex-5-en-3-ol.
What is the SMILES notation for (2S,3S,4S)-2-(dibenzylamino)-4-methyl-1-pyridin-3-ylhex-5-en-3-ol?
The canonical SMILES for (2S,3S,4S)-2-(dibenzylamino)-4-methyl-1-pyridin-3-ylhex-5-en-3-ol is C=C[C@H](C)[C@H](O)[C@H](Cc1cccnc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,3S,4S)-2-(dibenzylamino)-4-methyl-1-pyridin-3-ylhex-5-en-3-ol?
The InChIKey is RWRIWYYTUHASLG-MZBJOSPHSA-N. The full InChI is InChI=1S/C26H30N2O/c1-3-21(2)26(29)25(17-24-15-10-16-27-18-24)28(19-22-11-6-4-7-12-22)20-23-13-8-5-9-14-23/h3-16,18,21,25-26,29H,1,17,19-20H2,2H3/t21-,25-,26-/m0/s1.
What are the key properties of (2S,3S,4S)-2-(dibenzylamino)-4-methyl-1-pyridin-3-ylhex-5-en-3-ol?
(2S,3S,4S)-2-(dibenzylamino)-4-methyl-1-pyridin-3-ylhex-5-en-3-ol has a molecular weight of 386.54 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-(dibenzylamino)-4-methyl-1-pyridin-3-ylhex-5-en-3-ol is sourced from PubChem (CID 118347056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).