4-[8-morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid

C30H27N5O3 — CID 86345727

IUPAC4-[8-morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc(N3CCOCC3)c3nc(C4CC(c5ccc6ccccc6n5)C4)cn23)cc1
InChIInChI=1S/C30H27N5O3/c36-30(37)21-7-5-20(6-8-21)27-17-31-28(34-11-13-38-14-12-34)29-33-26(18-35(27)29)23-15-22(16-23)25-10-9-19-3-1-2-4-24(19)32-25/h1-10,17-18,22-23H,11-16H2,(H,36,37)
InChIKeyMGULDWUFWCBTGQ-UHFFFAOYSA-N
MW505.58 g/mol
LogP5.14
Rot. Bonds5

About 4-[8-morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid

4-[8-morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid (PubChem CID 86345727) has the molecular formula C30H27N5O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is 4-[8-morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid
PubChem CID86345727
Molecular FormulaC30H27N5O3
Molecular Weight505.58 g/mol
Exact Mass505.21
IUPAC Name4-[8-morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc(N3CCOCC3)c3nc(C4CC(c5ccc6ccccc6n5)C4)cn23)cc1
InChIInChI=1S/C30H27N5O3/c36-30(37)21-7-5-20(6-8-21)27-17-31-28(34-11-13-38-14-12-34)29-33-26(18-35(27)29)23-15-22(16-23)25-10-9-19-3-1-2-4-24(19)32-25/h1-10,17-18,22-23H,11-16H2,(H,36,37)
InChIKeyMGULDWUFWCBTGQ-UHFFFAOYSA-N
XLogP5.14
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid?
The IUPAC name of 4-[8-morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid (CID 86345727) is 4-[8-morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid.
What is the SMILES notation for 4-[8-morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid?
The canonical SMILES for 4-[8-morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid is O=C(O)c1ccc(-c2cnc(N3CCOCC3)c3nc(C4CC(c5ccc6ccccc6n5)C4)cn23)cc1.
What is the InChIKey of 4-[8-morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid?
The InChIKey is MGULDWUFWCBTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O3/c36-30(37)21-7-5-20(6-8-21)27-17-31-28(34-11-13-38-14-12-34)29-33-26(18-35(27)29)23-15-22(16-23)25-10-9-19-3-1-2-4-24(19)32-25/h1-10,17-18,22-23H,11-16H2,(H,36,37).
What are the key properties of 4-[8-morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid?
4-[8-morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid has a molecular weight of 505.58 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid is sourced from PubChem (CID 86345727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).