N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide

C31H33N7O2 — CID 159365411

IUPACN-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide
SMILESCc1cccc(N(C)C(=O)c2cccc(/C=C/C(=O)Nc3ccc(-c4cn(CCN5CCCC5)nn4)cn3)c2)c1
InChIInChI=1S/C31H33N7O2/c1-23-7-5-10-27(19-23)36(2)31(40)25-9-6-8-24(20-25)11-14-30(39)33-29-13-12-26(21-32-29)28-22-38(35-34-28)18-17-37-15-3-4-16-37/h5-14,19-22H,3-4,15-18H2,1-2H3,(H,32,33,39)/b14-11+
InChIKeyLJBJGSKQEUADQF-SDNWHVSQSA-N
MW535.65 g/mol
LogP4.67
Rot. Bonds9

About N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide

N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide (PubChem CID 159365411) has the molecular formula C31H33N7O2 and a molecular weight of 535.65 g/mol. Its IUPAC name is N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide.

Molecular Properties

Compound NameN-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide
PubChem CID159365411
Molecular FormulaC31H33N7O2
Molecular Weight535.65 g/mol
Exact Mass535.27
IUPAC NameN-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide
SMILESCc1cccc(N(C)C(=O)c2cccc(/C=C/C(=O)Nc3ccc(-c4cn(CCN5CCCC5)nn4)cn3)c2)c1
InChIInChI=1S/C31H33N7O2/c1-23-7-5-10-27(19-23)36(2)31(40)25-9-6-8-24(20-25)11-14-30(39)33-29-13-12-26(21-32-29)28-22-38(35-34-28)18-17-37-15-3-4-16-37/h5-14,19-22H,3-4,15-18H2,1-2H3,(H,32,33,39)/b14-11+
InChIKeyLJBJGSKQEUADQF-SDNWHVSQSA-N
XLogP4.67
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide?
The IUPAC name of N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide (CID 159365411) is N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide.
What is the SMILES notation for N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide?
The canonical SMILES for N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide is Cc1cccc(N(C)C(=O)c2cccc(/C=C/C(=O)Nc3ccc(-c4cn(CCN5CCCC5)nn4)cn3)c2)c1.
What is the InChIKey of N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide?
The InChIKey is LJBJGSKQEUADQF-SDNWHVSQSA-N. The full InChI is InChI=1S/C31H33N7O2/c1-23-7-5-10-27(19-23)36(2)31(40)25-9-6-8-24(20-25)11-14-30(39)33-29-13-12-26(21-32-29)28-22-38(35-34-28)18-17-37-15-3-4-16-37/h5-14,19-22H,3-4,15-18H2,1-2H3,(H,32,33,39)/b14-11+.
What are the key properties of N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide?
N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide has a molecular weight of 535.65 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide is sourced from PubChem (CID 159365411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).