ethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate

C25H24N4O3 — CID 139561927

IUPACethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)cn2cccc12
InChIInChI=1S/C25H24N4O3/c1-2-32-23(30)14-19-8-3-4-10-20(19)28-25(31)24-22-11-6-12-29(22)16-21(27-24)18-9-5-7-17(13-18)15-26/h3-13,16H,2,14-15,26H2,1H3,(H,28,31)
InChIKeyUXNKSXMLPPJNBL-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.82
Rot. Bonds7

About ethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate

ethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate (PubChem CID 139561927) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is ethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate
PubChem CID139561927
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Nameethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)cn2cccc12
InChIInChI=1S/C25H24N4O3/c1-2-32-23(30)14-19-8-3-4-10-20(19)28-25(31)24-22-11-6-12-29(22)16-21(27-24)18-9-5-7-17(13-18)15-26/h3-13,16H,2,14-15,26H2,1H3,(H,28,31)
InChIKeyUXNKSXMLPPJNBL-UHFFFAOYSA-N
XLogP3.82
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate (CID 139561927) is ethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)cn2cccc12.
What is the InChIKey of ethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate?
The InChIKey is UXNKSXMLPPJNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-2-32-23(30)14-19-8-3-4-10-20(19)28-25(31)24-22-11-6-12-29(22)16-21(27-24)18-9-5-7-17(13-18)15-26/h3-13,16H,2,14-15,26H2,1H3,(H,28,31).
What are the key properties of ethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate?
ethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate has a molecular weight of 428.49 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 139561927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).