(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(4-methylphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide

C42H42N4O2 — CID 140571462

IUPAC(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(4-methylphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide
SMILESCc1ccc(C=C(C(=O)NCc2ccc(-c3ccccn3)cc2)[C@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C42H42N4O2/c1-32-15-17-34(18-16-32)28-38(41(47)44-30-35-19-21-37(22-20-35)40-14-8-9-23-43-40)39(29-33-10-4-2-5-11-33)42(48)46-26-24-45(25-27-46)31-36-12-6-3-7-13-36/h2-23,28,39H,24-27,29-31H2,1H3,(H,44,47)/t39-/m0/s1
InChIKeyYTSYYOJFNUCSEZ-KDXMTYKHSA-N
MW634.82 g/mol
LogP6.96
Rot. Bonds11

About (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(4-methylphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide

(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(4-methylphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide (PubChem CID 140571462) has the molecular formula C42H42N4O2 and a molecular weight of 634.82 g/mol. Its IUPAC name is (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(4-methylphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide.

Molecular Properties

Compound Name(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(4-methylphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide
PubChem CID140571462
Molecular FormulaC42H42N4O2
Molecular Weight634.82 g/mol
Exact Mass634.33
IUPAC Name(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(4-methylphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide
SMILESCc1ccc(C=C(C(=O)NCc2ccc(-c3ccccn3)cc2)[C@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C42H42N4O2/c1-32-15-17-34(18-16-32)28-38(41(47)44-30-35-19-21-37(22-20-35)40-14-8-9-23-43-40)39(29-33-10-4-2-5-11-33)42(48)46-26-24-45(25-27-46)31-36-12-6-3-7-13-36/h2-23,28,39H,24-27,29-31H2,1H3,(H,44,47)/t39-/m0/s1
InChIKeyYTSYYOJFNUCSEZ-KDXMTYKHSA-N
XLogP6.96
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 56.96
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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(4-methylphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide?
The IUPAC name of (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(4-methylphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide (CID 140571462) is (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(4-methylphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide.
What is the SMILES notation for (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(4-methylphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide?
The canonical SMILES for (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(4-methylphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide is Cc1ccc(C=C(C(=O)NCc2ccc(-c3ccccn3)cc2)[C@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(4-methylphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide?
The InChIKey is YTSYYOJFNUCSEZ-KDXMTYKHSA-N. The full InChI is InChI=1S/C42H42N4O2/c1-32-15-17-34(18-16-32)28-38(41(47)44-30-35-19-21-37(22-20-35)40-14-8-9-23-43-40)39(29-33-10-4-2-5-11-33)42(48)46-26-24-45(25-27-46)31-36-12-6-3-7-13-36/h2-23,28,39H,24-27,29-31H2,1H3,(H,44,47)/t39-/m0/s1.
What are the key properties of (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(4-methylphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide?
(3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(4-methylphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide has a molecular weight of 634.82 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-4-(4-benzylpiperazin-1-yl)-2-[(4-methylphenyl)methylidene]-4-oxo-N-[(4-pyridin-2-ylphenyl)methyl]butanamide is sourced from PubChem (CID 140571462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).