1-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]piperidine-4-carboxylic acid

C33H32N6O3 — CID 86346128

IUPAC1-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc(-c3cnc(N4CCOCC4)c4nc(/C=C/c5ccc6ccccc6n5)cn34)cc2)CC1
InChIInChI=1S/C33H32N6O3/c40-33(41)25-13-15-37(16-14-25)28-11-6-24(7-12-28)30-21-34-31(38-17-19-42-20-18-38)32-36-27(22-39(30)32)10-9-26-8-5-23-3-1-2-4-29(23)35-26/h1-12,21-22,25H,13-20H2,(H,40,41)/b10-9+
InChIKeyKOWIDTFZQLVZGK-MDZDMXLPSA-N
MW560.66 g/mol
LogP5.25
Rot. Bonds6

About 1-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]piperidine-4-carboxylic acid

1-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]piperidine-4-carboxylic acid (PubChem CID 86346128) has the molecular formula C33H32N6O3 and a molecular weight of 560.66 g/mol. Its IUPAC name is 1-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]piperidine-4-carboxylic acid
PubChem CID86346128
Molecular FormulaC33H32N6O3
Molecular Weight560.66 g/mol
Exact Mass560.25
IUPAC Name1-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc(-c3cnc(N4CCOCC4)c4nc(/C=C/c5ccc6ccccc6n5)cn34)cc2)CC1
InChIInChI=1S/C33H32N6O3/c40-33(41)25-13-15-37(16-14-25)28-11-6-24(7-12-28)30-21-34-31(38-17-19-42-20-18-38)32-36-27(22-39(30)32)10-9-26-8-5-23-3-1-2-4-29(23)35-26/h1-12,21-22,25H,13-20H2,(H,40,41)/b10-9+
InChIKeyKOWIDTFZQLVZGK-MDZDMXLPSA-N
XLogP5.25
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]piperidine-4-carboxylic acid (CID 86346128) is 1-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ccc(-c3cnc(N4CCOCC4)c4nc(/C=C/c5ccc6ccccc6n5)cn34)cc2)CC1.
What is the InChIKey of 1-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]piperidine-4-carboxylic acid?
The InChIKey is KOWIDTFZQLVZGK-MDZDMXLPSA-N. The full InChI is InChI=1S/C33H32N6O3/c40-33(41)25-13-15-37(16-14-25)28-11-6-24(7-12-28)30-21-34-31(38-17-19-42-20-18-38)32-36-27(22-39(30)32)10-9-26-8-5-23-3-1-2-4-29(23)35-26/h1-12,21-22,25H,13-20H2,(H,40,41)/b10-9+.
What are the key properties of 1-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]piperidine-4-carboxylic acid?
1-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]piperidine-4-carboxylic acid has a molecular weight of 560.66 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 86346128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).