3-[[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid

C31H30N6O4 — CID 86345905

IUPAC3-[[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(-c2cnc(N3CCOCC3)c3nc(CCc4ccc5ccccc5n4)cn23)cc1
InChIInChI=1S/C31H30N6O4/c38-28(39)13-14-32-31(40)23-7-5-22(6-8-23)27-19-33-29(36-15-17-41-18-16-36)30-35-25(20-37(27)30)12-11-24-10-9-21-3-1-2-4-26(21)34-24/h1-10,19-20H,11-18H2,(H,32,40)(H,38,39)
InChIKeyOJHGQVMLZRGSNB-UHFFFAOYSA-N
MW550.62 g/mol
LogP3.77
Rot. Bonds9

About 3-[[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid

3-[[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid (PubChem CID 86345905) has the molecular formula C31H30N6O4 and a molecular weight of 550.62 g/mol. Its IUPAC name is 3-[[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid
PubChem CID86345905
Molecular FormulaC31H30N6O4
Molecular Weight550.62 g/mol
Exact Mass550.23
IUPAC Name3-[[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(-c2cnc(N3CCOCC3)c3nc(CCc4ccc5ccccc5n4)cn23)cc1
InChIInChI=1S/C31H30N6O4/c38-28(39)13-14-32-31(40)23-7-5-22(6-8-23)27-19-33-29(36-15-17-41-18-16-36)30-35-25(20-37(27)30)12-11-24-10-9-21-3-1-2-4-26(21)34-24/h1-10,19-20H,11-18H2,(H,32,40)(H,38,39)
InChIKeyOJHGQVMLZRGSNB-UHFFFAOYSA-N
XLogP3.77
TPSA121.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid (CID 86345905) is 3-[[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(-c2cnc(N3CCOCC3)c3nc(CCc4ccc5ccccc5n4)cn23)cc1.
What is the InChIKey of 3-[[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid?
The InChIKey is OJHGQVMLZRGSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O4/c38-28(39)13-14-32-31(40)23-7-5-22(6-8-23)27-19-33-29(36-15-17-41-18-16-36)30-35-25(20-37(27)30)12-11-24-10-9-21-3-1-2-4-26(21)34-24/h1-10,19-20H,11-18H2,(H,32,40)(H,38,39).
What are the key properties of 3-[[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid?
3-[[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid has a molecular weight of 550.62 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 86345905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).