2-[2-(2-ethyl-7-propan-2-yl-3H-azepin-4-yl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentanoic acid

C24H32N4O2 — CID 143580395

IUPAC2-[2-(2-ethyl-7-propan-2-yl-3H-azepin-4-yl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentanoic acid
SMILESCCCC(C(=O)O)n1cc(C)c2nc(C3=CC=C(C(C)C)N=C(CC)C3)c(C)nc21
InChIInChI=1S/C24H32N4O2/c1-7-9-20(24(29)30)28-13-15(5)21-23(28)25-16(6)22(27-21)17-10-11-19(14(3)4)26-18(8-2)12-17/h10-11,13-14,20H,7-9,12H2,1-6H3,(H,29,30)
InChIKeyASVMEKWLTXDHSJ-UHFFFAOYSA-N
MW408.55 g/mol
LogP5.65
Rot. Bonds7

About 2-[2-(2-ethyl-7-propan-2-yl-3H-azepin-4-yl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentanoic acid

2-[2-(2-ethyl-7-propan-2-yl-3H-azepin-4-yl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentanoic acid (PubChem CID 143580395) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-[2-(2-ethyl-7-propan-2-yl-3H-azepin-4-yl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentanoic acid.

Molecular Properties

Compound Name2-[2-(2-ethyl-7-propan-2-yl-3H-azepin-4-yl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentanoic acid
PubChem CID143580395
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name2-[2-(2-ethyl-7-propan-2-yl-3H-azepin-4-yl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentanoic acid
SMILESCCCC(C(=O)O)n1cc(C)c2nc(C3=CC=C(C(C)C)N=C(CC)C3)c(C)nc21
InChIInChI=1S/C24H32N4O2/c1-7-9-20(24(29)30)28-13-15(5)21-23(28)25-16(6)22(27-21)17-10-11-19(14(3)4)26-18(8-2)12-17/h10-11,13-14,20H,7-9,12H2,1-6H3,(H,29,30)
InChIKeyASVMEKWLTXDHSJ-UHFFFAOYSA-N
XLogP5.65
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(2-ethyl-7-propan-2-yl-3H-azepin-4-yl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethyl-7-propan-2-yl-3H-azepin-4-yl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentanoic acid?
The IUPAC name of 2-[2-(2-ethyl-7-propan-2-yl-3H-azepin-4-yl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentanoic acid (CID 143580395) is 2-[2-(2-ethyl-7-propan-2-yl-3H-azepin-4-yl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentanoic acid.
What is the SMILES notation for 2-[2-(2-ethyl-7-propan-2-yl-3H-azepin-4-yl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentanoic acid?
The canonical SMILES for 2-[2-(2-ethyl-7-propan-2-yl-3H-azepin-4-yl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentanoic acid is CCCC(C(=O)O)n1cc(C)c2nc(C3=CC=C(C(C)C)N=C(CC)C3)c(C)nc21.
What is the InChIKey of 2-[2-(2-ethyl-7-propan-2-yl-3H-azepin-4-yl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentanoic acid?
The InChIKey is ASVMEKWLTXDHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-7-9-20(24(29)30)28-13-15(5)21-23(28)25-16(6)22(27-21)17-10-11-19(14(3)4)26-18(8-2)12-17/h10-11,13-14,20H,7-9,12H2,1-6H3,(H,29,30).
What are the key properties of 2-[2-(2-ethyl-7-propan-2-yl-3H-azepin-4-yl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentanoic acid?
2-[2-(2-ethyl-7-propan-2-yl-3H-azepin-4-yl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentanoic acid has a molecular weight of 408.55 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethyl-7-propan-2-yl-3H-azepin-4-yl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]pentanoic acid is sourced from PubChem (CID 143580395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).