N-[2-amino-5-[(2E)-penta-2,4-dien-2-yl]phenyl]-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide

C26H28N4O3 — CID 145031062

IUPACN-[2-amino-5-[(2E)-penta-2,4-dien-2-yl]phenyl]-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide
SMILESC=C/C=C(\C)c1ccc(N)c(NC(=O)c2ccc(CN3CC(=O)N4CCCC4C3=O)cc2)c1
InChIInChI=1S/C26H28N4O3/c1-3-5-17(2)20-11-12-21(27)22(14-20)28-25(32)19-9-7-18(8-10-19)15-29-16-24(31)30-13-4-6-23(30)26(29)33/h3,5,7-12,14,23H,1,4,6,13,15-16,27H2,2H3,(H,28,32)/b17-5+
InChIKeyOGZQQOQRWCKQRX-YAXRCOADSA-N
MW444.54 g/mol
LogP3.44
Rot. Bonds6

About N-[2-amino-5-[(2E)-penta-2,4-dien-2-yl]phenyl]-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide

N-[2-amino-5-[(2E)-penta-2,4-dien-2-yl]phenyl]-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide (PubChem CID 145031062) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[2-amino-5-[(2E)-penta-2,4-dien-2-yl]phenyl]-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-amino-5-[(2E)-penta-2,4-dien-2-yl]phenyl]-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide
PubChem CID145031062
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC NameN-[2-amino-5-[(2E)-penta-2,4-dien-2-yl]phenyl]-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide
SMILESC=C/C=C(\C)c1ccc(N)c(NC(=O)c2ccc(CN3CC(=O)N4CCCC4C3=O)cc2)c1
InChIInChI=1S/C26H28N4O3/c1-3-5-17(2)20-11-12-21(27)22(14-20)28-25(32)19-9-7-18(8-10-19)15-29-16-24(31)30-13-4-6-23(30)26(29)33/h3,5,7-12,14,23H,1,4,6,13,15-16,27H2,2H3,(H,28,32)/b17-5+
InChIKeyOGZQQOQRWCKQRX-YAXRCOADSA-N
XLogP3.44
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-amino-5-[(2E)-penta-2,4-dien-2-yl]phenyl]-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide with MolForge

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Related Compounds

4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-(2-methylphenyl)benzamide
CID 92721622
4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-(4-bromo-3-methylphenyl)benzamide
CID 92721654
methyl 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate
CID 92720658
4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-cycloheptylbenzamide
CID 92721591
N-cyclohexyl-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide
CID 46272424
4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 92721651
N-(4-chlorophenyl)-4-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzamide
CID 46275416
4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 92721601
4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[2-(diethylamino)ethyl]benzamide
CID 92721630
N-[2-(4-chlorophenyl)ethyl]-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide
CID 46272369
4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide
CID 129424250
4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[3-(diethylamino)propyl]benzamide
CID 92721595

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-[(2E)-penta-2,4-dien-2-yl]phenyl]-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide?
The IUPAC name of N-[2-amino-5-[(2E)-penta-2,4-dien-2-yl]phenyl]-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide (CID 145031062) is N-[2-amino-5-[(2E)-penta-2,4-dien-2-yl]phenyl]-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide.
What is the SMILES notation for N-[2-amino-5-[(2E)-penta-2,4-dien-2-yl]phenyl]-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide?
The canonical SMILES for N-[2-amino-5-[(2E)-penta-2,4-dien-2-yl]phenyl]-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide is C=C/C=C(\C)c1ccc(N)c(NC(=O)c2ccc(CN3CC(=O)N4CCCC4C3=O)cc2)c1.
What is the InChIKey of N-[2-amino-5-[(2E)-penta-2,4-dien-2-yl]phenyl]-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide?
The InChIKey is OGZQQOQRWCKQRX-YAXRCOADSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-3-5-17(2)20-11-12-21(27)22(14-20)28-25(32)19-9-7-18(8-10-19)15-29-16-24(31)30-13-4-6-23(30)26(29)33/h3,5,7-12,14,23H,1,4,6,13,15-16,27H2,2H3,(H,28,32)/b17-5+.
What are the key properties of N-[2-amino-5-[(2E)-penta-2,4-dien-2-yl]phenyl]-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide?
N-[2-amino-5-[(2E)-penta-2,4-dien-2-yl]phenyl]-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide has a molecular weight of 444.54 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-[(2E)-penta-2,4-dien-2-yl]phenyl]-4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzamide is sourced from PubChem (CID 145031062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).