(2S)-1-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]pyrrolidine-2-carboxylic acid

C33H32N6O4 — CID 86346127

IUPAC(2S)-1-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1ccc(-c2cnc(N3CCOCC3)c3nc(CCc4ccc5ccccc5n4)cn23)cc1
InChIInChI=1S/C33H32N6O4/c40-32(38-15-3-6-28(38)33(41)42)24-9-7-23(8-10-24)29-20-34-30(37-16-18-43-19-17-37)31-36-26(21-39(29)31)14-13-25-12-11-22-4-1-2-5-27(22)35-25/h1-2,4-5,7-12,20-21,28H,3,6,13-19H2,(H,41,42)/t28-/m0/s1
InChIKeySEDXJZLPWJKRAV-NDEPHWFRSA-N
MW576.66 g/mol
LogP4.26
Rot. Bonds7

About (2S)-1-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 86346127) has the molecular formula C33H32N6O4 and a molecular weight of 576.66 g/mol. Its IUPAC name is (2S)-1-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID86346127
Molecular FormulaC33H32N6O4
Molecular Weight576.66 g/mol
Exact Mass576.25
IUPAC Name(2S)-1-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1ccc(-c2cnc(N3CCOCC3)c3nc(CCc4ccc5ccccc5n4)cn23)cc1
InChIInChI=1S/C33H32N6O4/c40-32(38-15-3-6-28(38)33(41)42)24-9-7-23(8-10-24)29-20-34-30(37-16-18-43-19-17-37)31-36-26(21-39(29)31)14-13-25-12-11-22-4-1-2-5-27(22)35-25/h1-2,4-5,7-12,20-21,28H,3,6,13-19H2,(H,41,42)/t28-/m0/s1
InChIKeySEDXJZLPWJKRAV-NDEPHWFRSA-N
XLogP4.26
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.66
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]pyrrolidine-2-carboxylic acid (CID 86346127) is (2S)-1-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1ccc(-c2cnc(N3CCOCC3)c3nc(CCc4ccc5ccccc5n4)cn23)cc1.
What is the InChIKey of (2S)-1-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SEDXJZLPWJKRAV-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H32N6O4/c40-32(38-15-3-6-28(38)33(41)42)24-9-7-23(8-10-24)29-20-34-30(37-16-18-43-19-17-37)31-36-26(21-39(29)31)14-13-25-12-11-22-4-1-2-5-27(22)35-25/h1-2,4-5,7-12,20-21,28H,3,6,13-19H2,(H,41,42)/t28-/m0/s1.
What are the key properties of (2S)-1-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 576.66 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 86346127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).