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

C30H31N7O2 — CID 162093157

IUPACN-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide
SMILESCc1cccc(NC(=O)c2cccc(/C=C/C(=O)Nc3ccc(-c4cn(CCN5CCCC5)nn4)cn3)c2)c1
InChIInChI=1S/C30H31N7O2/c1-22-6-4-9-26(18-22)32-30(39)24-8-5-7-23(19-24)10-13-29(38)33-28-12-11-25(20-31-28)27-21-37(35-34-27)17-16-36-14-2-3-15-36/h4-13,18-21H,2-3,14-17H2,1H3,(H,32,39)(H,31,33,38)/b13-10+
InChIKeyZDWPNLUNSMFDAQ-JLHYYAGUSA-N
MW521.63 g/mol
LogP4.65
Rot. Bonds9

About 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-(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 162093157) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 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-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide
PubChem CID162093157
Molecular FormulaC30H31N7O2
Molecular Weight521.63 g/mol
Exact Mass521.25
IUPAC NameN-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide
SMILESCc1cccc(NC(=O)c2cccc(/C=C/C(=O)Nc3ccc(-c4cn(CCN5CCCC5)nn4)cn3)c2)c1
InChIInChI=1S/C30H31N7O2/c1-22-6-4-9-26(18-22)32-30(39)24-8-5-7-23(19-24)10-13-29(38)33-28-12-11-25(20-31-28)27-21-37(35-34-27)17-16-36-14-2-3-15-36/h4-13,18-21H,2-3,14-17H2,1H3,(H,32,39)(H,31,33,38)/b13-10+
InChIKeyZDWPNLUNSMFDAQ-JLHYYAGUSA-N
XLogP4.65
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylphenyl)-3-[(E)-3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-2-pyridinyl]amino]-3-oxoprop-1-enyl]benzamide
CID 161039213
3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155125546
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
3-[3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155125750
3-[3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155125711
N-(3-methylphenyl)-3-[(E)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzamide
CID 159458220
N-[3-[(E)-3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide
CID 155125696
3-[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76906670
3-methyl-N-[5-(3-methylanilino)-2-pyridinyl]benzamide
CID 113031421
N-hydroxy-3-[1-[4-[1-(2-piperidin-1-ylethyl)triazol-4-yl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 90867690
2-(azocan-1-yl)-N-(3-methylphenyl)acetamide
CID 2655272
N-[5-(3-acetylanilino)-2-pyridinyl]-3-methylbenzamide
CID 113034958

Frequently Asked Questions

What is the IUPAC name of 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-(3-methylphenyl)-3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]benzamide (CID 162093157) is 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-(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-(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(NC(=O)c2cccc(/C=C/C(=O)Nc3ccc(-c4cn(CCN5CCCC5)nn4)cn3)c2)c1.
What is the InChIKey of 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 ZDWPNLUNSMFDAQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C30H31N7O2/c1-22-6-4-9-26(18-22)32-30(39)24-8-5-7-23(19-24)10-13-29(38)33-28-12-11-25(20-31-28)27-21-37(35-34-27)17-16-36-14-2-3-15-36/h4-13,18-21H,2-3,14-17H2,1H3,(H,32,39)(H,31,33,38)/b13-10+.
What are the key properties of 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-(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 521.63 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 162093157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).