4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]benzamide

C27H34N4O3 — CID 46272419

IUPAC4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]benzamide
SMILESCCN(CCCNC(=O)c1ccc(CN2CC(=O)N3CCCC3C2=O)cc1)c1cccc(C)c1
InChIInChI=1S/C27H34N4O3/c1-3-29(23-8-4-7-20(2)17-23)15-6-14-28-26(33)22-12-10-21(11-13-22)18-30-19-25(32)31-16-5-9-24(31)27(30)34/h4,7-8,10-13,17,24H,3,5-6,9,14-16,18-19H2,1-2H3,(H,28,33)
InChIKeyMCKHOQMSHWBUMG-UHFFFAOYSA-N
MW462.59 g/mol
LogP2.97
Rot. Bonds9

About 4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]benzamide

4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]benzamide (PubChem CID 46272419) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]benzamide.

Molecular Properties

Compound Name4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]benzamide
PubChem CID46272419
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]benzamide
SMILESCCN(CCCNC(=O)c1ccc(CN2CC(=O)N3CCCC3C2=O)cc1)c1cccc(C)c1
InChIInChI=1S/C27H34N4O3/c1-3-29(23-8-4-7-20(2)17-23)15-6-14-28-26(33)22-12-10-21(11-13-22)18-30-19-25(32)31-16-5-9-24(31)27(30)34/h4,7-8,10-13,17,24H,3,5-6,9,14-16,18-19H2,1-2H3,(H,28,33)
InChIKeyMCKHOQMSHWBUMG-UHFFFAOYSA-N
XLogP2.97
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]benzamide?
The IUPAC name of 4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]benzamide (CID 46272419) is 4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]benzamide.
What is the SMILES notation for 4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]benzamide?
The canonical SMILES for 4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]benzamide is CCN(CCCNC(=O)c1ccc(CN2CC(=O)N3CCCC3C2=O)cc1)c1cccc(C)c1.
What is the InChIKey of 4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]benzamide?
The InChIKey is MCKHOQMSHWBUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-3-29(23-8-4-7-20(2)17-23)15-6-14-28-26(33)22-12-10-21(11-13-22)18-30-19-25(32)31-16-5-9-24(31)27(30)34/h4,7-8,10-13,17,24H,3,5-6,9,14-16,18-19H2,1-2H3,(H,28,33).
What are the key properties of 4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]benzamide?
4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]benzamide has a molecular weight of 462.59 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]benzamide is sourced from PubChem (CID 46272419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).