6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one

C36H34N6O4 — CID 44557912

IUPAC6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C(c1ccc(Nc2nc(-c3cccc(N4CCc5cc(C6CC6)ccc5C4=O)c3CO)cn3ccnc23)cc1)N1CCOCC1
InChIInChI=1S/C36H34N6O4/c43-22-30-29(2-1-3-32(30)42-14-12-26-20-25(23-4-5-23)8-11-28(26)36(42)45)31-21-41-15-13-37-34(41)33(39-31)38-27-9-6-24(7-10-27)35(44)40-16-18-46-19-17-40/h1-3,6-11,13,15,20-21,23,43H,4-5,12,14,16-19,22H2,(H,38,39)
InChIKeyGSFOVCMRGOEGHK-UHFFFAOYSA-N
MW614.71 g/mol
LogP5.18
Rot. Bonds7

About 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 44557912) has the molecular formula C36H34N6O4 and a molecular weight of 614.71 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID44557912
Molecular FormulaC36H34N6O4
Molecular Weight614.71 g/mol
Exact Mass614.26
IUPAC Name6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C(c1ccc(Nc2nc(-c3cccc(N4CCc5cc(C6CC6)ccc5C4=O)c3CO)cn3ccnc23)cc1)N1CCOCC1
InChIInChI=1S/C36H34N6O4/c43-22-30-29(2-1-3-32(30)42-14-12-26-20-25(23-4-5-23)8-11-28(26)36(42)45)31-21-41-15-13-37-34(41)33(39-31)38-27-9-6-24(7-10-27)35(44)40-16-18-46-19-17-40/h1-3,6-11,13,15,20-21,23,43H,4-5,12,14,16-19,22H2,(H,38,39)
InChIKeyGSFOVCMRGOEGHK-UHFFFAOYSA-N
XLogP5.18
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.71
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 44557912) is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one is O=C(c1ccc(Nc2nc(-c3cccc(N4CCc5cc(C6CC6)ccc5C4=O)c3CO)cn3ccnc23)cc1)N1CCOCC1.
What is the InChIKey of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is GSFOVCMRGOEGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N6O4/c43-22-30-29(2-1-3-32(30)42-14-12-26-20-25(23-4-5-23)8-11-28(26)36(42)45)31-21-41-15-13-37-34(41)33(39-31)38-27-9-6-24(7-10-27)35(44)40-16-18-46-19-17-40/h1-3,6-11,13,15,20-21,23,43H,4-5,12,14,16-19,22H2,(H,38,39).
What are the key properties of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 614.71 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 44557912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).