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

C34H33N7O3 — CID 44610493

IUPAC6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[(6-morpholin-4-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(C3CC3)cc2CCN1c1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCOCC4)nc3)n2)c1CO
InChIInChI=1S/C34H33N7O3/c42-21-28-27(2-1-3-30(28)41-12-10-24-18-23(22-4-5-22)6-8-26(24)34(41)43)29-20-40-13-11-35-33(40)32(38-29)37-25-7-9-31(36-19-25)39-14-16-44-17-15-39/h1-3,6-9,11,13,18-20,22,42H,4-5,10,12,14-17,21H2,(H,37,38)
InChIKeyVPQQXOBFYTYCQT-UHFFFAOYSA-N
MW587.68 g/mol
LogP4.94
Rot. Bonds7

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

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[(6-morpholin-4-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 44610493) has the molecular formula C34H33N7O3 and a molecular weight of 587.68 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[(6-morpholin-4-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[(6-morpholin-4-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID44610493
Molecular FormulaC34H33N7O3
Molecular Weight587.68 g/mol
Exact Mass587.26
IUPAC Name6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[(6-morpholin-4-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(C3CC3)cc2CCN1c1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCOCC4)nc3)n2)c1CO
InChIInChI=1S/C34H33N7O3/c42-21-28-27(2-1-3-30(28)41-12-10-24-18-23(22-4-5-22)6-8-26(24)34(41)43)29-20-40-13-11-35-33(40)32(38-29)37-25-7-9-31(36-19-25)39-14-16-44-17-15-39/h1-3,6-9,11,13,18-20,22,42H,4-5,10,12,14-17,21H2,(H,37,38)
InChIKeyVPQQXOBFYTYCQT-UHFFFAOYSA-N
XLogP4.94
TPSA108.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.68
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[(6-morpholin-4-yl-3-pyridinyl)amino]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-[(6-morpholin-4-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[(6-morpholin-4-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 44610493) is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[(6-morpholin-4-yl-3-pyridinyl)amino]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-[(6-morpholin-4-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[(6-morpholin-4-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(C3CC3)cc2CCN1c1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCOCC4)nc3)n2)c1CO.
What is the InChIKey of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[(6-morpholin-4-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is VPQQXOBFYTYCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N7O3/c42-21-28-27(2-1-3-30(28)41-12-10-24-18-23(22-4-5-22)6-8-26(24)34(41)43)29-20-40-13-11-35-33(40)32(38-29)37-25-7-9-31(36-19-25)39-14-16-44-17-15-39/h1-3,6-9,11,13,18-20,22,42H,4-5,10,12,14-17,21H2,(H,37,38).
What are the key properties of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[(6-morpholin-4-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[(6-morpholin-4-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 587.68 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[(6-morpholin-4-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 44610493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).