(Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one

C31H31N3O — CID 139069206

IUPAC(Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one
SMILESN/C(=C\C(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)Cc1ccccn1
InChIInChI=1S/C31H31N3O/c32-28(21-29-18-10-11-19-33-29)22-31(35)30(20-25-12-4-1-5-13-25)34(23-26-14-6-2-7-15-26)24-27-16-8-3-9-17-27/h1-19,22,30H,20-21,23-24,32H2/b28-22-/t30-/m0/s1
InChIKeyIGTIYVPMHWLKRG-UGDULNSISA-N
MW461.61 g/mol
LogP5.35
Rot. Bonds11

About (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one

(Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one (PubChem CID 139069206) has the molecular formula C31H31N3O and a molecular weight of 461.61 g/mol. Its IUPAC name is (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one.

Molecular Properties

Compound Name(Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one
PubChem CID139069206
Molecular FormulaC31H31N3O
Molecular Weight461.61 g/mol
Exact Mass461.25
IUPAC Name(Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one
SMILESN/C(=C\C(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)Cc1ccccn1
InChIInChI=1S/C31H31N3O/c32-28(21-29-18-10-11-19-33-29)22-31(35)30(20-25-12-4-1-5-13-25)34(23-26-14-6-2-7-15-26)24-27-16-8-3-9-17-27/h1-19,22,30H,20-21,23-24,32H2/b28-22-/t30-/m0/s1
InChIKeyIGTIYVPMHWLKRG-UGDULNSISA-N
XLogP5.35
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-(4-pyridin-2-ylphenyl)hex-4-en-3-one
CID 67406268
4-amino-1-(dibenzylamino)-1,5-diphenylpent-3-en-2-one
CID 70135263
benzyl (2S)-2-(dibenzylamino)-3-(4-pyridin-2-ylphenyl)propanoate
CID 42626105
(3S)-3-(dibenzylamino)-4-phenylbutan-2-one
CID 10925962
benzyl (2R)-2-(dibenzylamino)-3-phenylpropanoate
CID 36689310
2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975
(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 10575593
(2S)-5-amino-2-(dibenzylamino)-5-oxopentanoic acid
CID 67573864
molecular hydrogen;2-pyridin-2-ylacetamide
CID 145224814
CID 131857449
CID 131857449
methyl (2R)-2-[methyl(pyridin-2-ylmethylsulfonyl)amino]-3-phenylpropanoate
CID 167889643
2-amino-N-ethyl-3-phenyl-N-(pyridin-2-ylmethyl)propanamide;dihydrochloride
CID 119885181

Frequently Asked Questions

What is the IUPAC name of (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one?
The IUPAC name of (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one (CID 139069206) is (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one.
What is the SMILES notation for (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one?
The canonical SMILES for (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one is N/C(=C\C(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)Cc1ccccn1.
What is the InChIKey of (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one?
The InChIKey is IGTIYVPMHWLKRG-UGDULNSISA-N. The full InChI is InChI=1S/C31H31N3O/c32-28(21-29-18-10-11-19-33-29)22-31(35)30(20-25-12-4-1-5-13-25)34(23-26-14-6-2-7-15-26)24-27-16-8-3-9-17-27/h1-19,22,30H,20-21,23-24,32H2/b28-22-/t30-/m0/s1.
What are the key properties of (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one?
(Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one has a molecular weight of 461.61 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one is sourced from PubChem (CID 139069206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).