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

C36H36N6O3 — CID 59151201

IUPAC6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[4-(morpholin-4-ylmethyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(C3CC3)cc2CCN1c1cccc(-c2cn3ccnc3c(Nc3ccc(CN4CCOCC4)cc3)n2)c1CO
InChIInChI=1S/C36H36N6O3/c43-23-31-30(2-1-3-33(31)42-14-12-27-20-26(25-6-7-25)8-11-29(27)36(42)44)32-22-41-15-13-37-35(41)34(39-32)38-28-9-4-24(5-10-28)21-40-16-18-45-19-17-40/h1-5,8-11,13,15,20,22,25,43H,6-7,12,14,16-19,21,23H2,(H,38,39)
InChIKeySPWFSEGHEGXGIU-UHFFFAOYSA-N
MW600.72 g/mol
LogP5.54
Rot. Bonds8

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

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[4-(morpholin-4-ylmethyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 59151201) has the molecular formula C36H36N6O3 and a molecular weight of 600.72 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[4-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID59151201
Molecular FormulaC36H36N6O3
Molecular Weight600.72 g/mol
Exact Mass600.28
IUPAC Name6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[4-(morpholin-4-ylmethyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(C3CC3)cc2CCN1c1cccc(-c2cn3ccnc3c(Nc3ccc(CN4CCOCC4)cc3)n2)c1CO
InChIInChI=1S/C36H36N6O3/c43-23-31-30(2-1-3-33(31)42-14-12-27-20-26(25-6-7-25)8-11-29(27)36(42)44)32-22-41-15-13-37-35(41)34(39-32)38-28-9-4-24(5-10-28)21-40-16-18-45-19-17-40/h1-5,8-11,13,15,20,22,25,43H,6-7,12,14,16-19,21,23H2,(H,38,39)
InChIKeySPWFSEGHEGXGIU-UHFFFAOYSA-N
XLogP5.54
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[4-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 59151201) is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[4-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(C3CC3)cc2CCN1c1cccc(-c2cn3ccnc3c(Nc3ccc(CN4CCOCC4)cc3)n2)c1CO.
What is the InChIKey of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[4-(morpholin-4-ylmethyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is SPWFSEGHEGXGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O3/c43-23-31-30(2-1-3-33(31)42-14-12-27-20-26(25-6-7-25)8-11-29(27)36(42)44)32-22-41-15-13-37-35(41)34(39-32)38-28-9-4-24(5-10-28)21-40-16-18-45-19-17-40/h1-5,8-11,13,15,20,22,25,43H,6-7,12,14,16-19,21,23H2,(H,38,39).
What are the key properties of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[4-(morpholin-4-ylmethyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[4-(morpholin-4-ylmethyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 600.72 g/mol, XLogP of 5.54, 8 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-(morpholin-4-ylmethyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 59151201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).