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

C23H20N4O3 — CID 139561893

IUPAC2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2cn3cccc3c(C(=O)Nc3ccccc3CC(=O)O)n2)c1
InChIInChI=1S/C23H20N4O3/c24-13-15-5-3-7-16(11-15)19-14-27-10-4-9-20(27)22(25-19)23(30)26-18-8-2-1-6-17(18)12-21(28)29/h1-11,14H,12-13,24H2,(H,26,30)(H,28,29)
InChIKeyDQUJHDMQGJPJQW-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.34
Rot. Bonds6

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

2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid (PubChem CID 139561893) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid
PubChem CID139561893
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2cn3cccc3c(C(=O)Nc3ccccc3CC(=O)O)n2)c1
InChIInChI=1S/C23H20N4O3/c24-13-15-5-3-7-16(11-15)19-14-27-10-4-9-20(27)22(25-19)23(30)26-18-8-2-1-6-17(18)12-21(28)29/h1-11,14H,12-13,24H2,(H,26,30)(H,28,29)
InChIKeyDQUJHDMQGJPJQW-UHFFFAOYSA-N
XLogP3.34
TPSA109.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid (CID 139561893) is 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid is NCc1cccc(-c2cn3cccc3c(C(=O)Nc3ccccc3CC(=O)O)n2)c1.
What is the InChIKey of 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid?
The InChIKey is DQUJHDMQGJPJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c24-13-15-5-3-7-16(11-15)19-14-27-10-4-9-20(27)22(25-19)23(30)26-18-8-2-1-6-17(18)12-21(28)29/h1-11,14H,12-13,24H2,(H,26,30)(H,28,29).
What are the key properties of 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid?
2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid has a molecular weight of 400.44 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[3-(aminomethyl)phenyl]pyrrolo[1,2-a]pyrazine-1-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 139561893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).