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

C37H35N3O — CID 67406268

IUPAC(Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-(4-pyridin-2-ylphenyl)hex-4-en-3-one
SMILESN/C(=C\C(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)Cc1ccc(-c2ccccn2)cc1
InChIInChI=1S/C37H35N3O/c38-34(24-30-19-21-33(22-20-30)35-18-10-11-23-39-35)26-37(41)36(25-29-12-4-1-5-13-29)40(27-31-14-6-2-7-15-31)28-32-16-8-3-9-17-32/h1-23,26,36H,24-25,27-28,38H2/b34-26-/t36-/m0/s1
InChIKeyDRMHXTPMEBBXEU-IJMVTRQJSA-N
MW537.71 g/mol
LogP7.02
Rot. Bonds12

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

(Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-(4-pyridin-2-ylphenyl)hex-4-en-3-one (PubChem CID 67406268) has the molecular formula C37H35N3O and a molecular weight of 537.71 g/mol. Its IUPAC name is (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-(4-pyridin-2-ylphenyl)hex-4-en-3-one.

Molecular Properties

Compound Name(Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-(4-pyridin-2-ylphenyl)hex-4-en-3-one
PubChem CID67406268
Molecular FormulaC37H35N3O
Molecular Weight537.71 g/mol
Exact Mass537.28
IUPAC Name(Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-(4-pyridin-2-ylphenyl)hex-4-en-3-one
SMILESN/C(=C\C(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)Cc1ccc(-c2ccccn2)cc1
InChIInChI=1S/C37H35N3O/c38-34(24-30-19-21-33(22-20-30)35-18-10-11-23-39-35)26-37(41)36(25-29-12-4-1-5-13-29)40(27-31-14-6-2-7-15-31)28-32-16-8-3-9-17-32/h1-23,26,36H,24-25,27-28,38H2/b34-26-/t36-/m0/s1
InChIKeyDRMHXTPMEBBXEU-IJMVTRQJSA-N
XLogP7.02
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 57.02
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-pyridin-2-ylhex-4-en-3-one
CID 139069206
benzyl (2S)-2-(dibenzylamino)-3-(4-pyridin-2-ylphenyl)propanoate
CID 42626105
2-(4-pyridin-2-ylphenyl)acetamide
CID 57447645
4-amino-1-(dibenzylamino)-1,5-diphenylpent-3-en-2-one
CID 70135263
N-methyl-N-propan-2-yl-2-(4-pyridin-2-ylphenyl)acetamide
CID 138548882
(4-pyridin-2-ylphenyl)methanamine;2,2,2-trifluoroacetic acid
CID 68670040
2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975
prop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate
CID 86226011
(3S)-3-(dibenzylamino)-4-phenylbutan-2-one
CID 10925962
(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 10575593
N-[(2S)-1-oxo-3-phenylpropan-2-yl]-4-pyridin-2-ylbenzamide
CID 20666700
benzyl (2R)-2-(dibenzylamino)-3-phenylpropanoate
CID 36689310

Frequently Asked Questions

What is the IUPAC name of (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-(4-pyridin-2-ylphenyl)hex-4-en-3-one?
The IUPAC name of (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-(4-pyridin-2-ylphenyl)hex-4-en-3-one (CID 67406268) is (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-(4-pyridin-2-ylphenyl)hex-4-en-3-one.
What is the SMILES notation for (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-(4-pyridin-2-ylphenyl)hex-4-en-3-one?
The canonical SMILES for (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-(4-pyridin-2-ylphenyl)hex-4-en-3-one is N/C(=C\C(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)Cc1ccc(-c2ccccn2)cc1.
What is the InChIKey of (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-(4-pyridin-2-ylphenyl)hex-4-en-3-one?
The InChIKey is DRMHXTPMEBBXEU-IJMVTRQJSA-N. The full InChI is InChI=1S/C37H35N3O/c38-34(24-30-19-21-33(22-20-30)35-18-10-11-23-39-35)26-37(41)36(25-29-12-4-1-5-13-29)40(27-31-14-6-2-7-15-31)28-32-16-8-3-9-17-32/h1-23,26,36H,24-25,27-28,38H2/b34-26-/t36-/m0/s1.
What are the key properties of (Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-(4-pyridin-2-ylphenyl)hex-4-en-3-one?
(Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-(4-pyridin-2-ylphenyl)hex-4-en-3-one has a molecular weight of 537.71 g/mol, XLogP of 7.02, 12 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-(4-pyridin-2-ylphenyl)hex-4-en-3-one is sourced from PubChem (CID 67406268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).