6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one

C35H33N7O4 — CID 44611492

IUPAC6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C(c1ccc(Nc2cc(-c3cccc(N4CCc5cc(C6CC6)ccc5C4=O)c3CO)nn3ccnc23)nc1)N1CCOCC1
InChIInChI=1S/C35H33N7O4/c43-21-28-27(2-1-3-31(28)41-12-10-24-18-23(22-4-5-22)6-8-26(24)35(41)45)29-19-30(33-36-11-13-42(33)39-29)38-32-9-7-25(20-37-32)34(44)40-14-16-46-17-15-40/h1-3,6-9,11,13,18-20,22,43H,4-5,10,12,14-17,21H2,(H,37,38)
InChIKeyLGDGFCVGAVBZTG-UHFFFAOYSA-N
MW615.69 g/mol
LogP4.58
Rot. Bonds7

About 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 44611492) has the molecular formula C35H33N7O4 and a molecular weight of 615.69 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID44611492
Molecular FormulaC35H33N7O4
Molecular Weight615.69 g/mol
Exact Mass615.26
IUPAC Name6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C(c1ccc(Nc2cc(-c3cccc(N4CCc5cc(C6CC6)ccc5C4=O)c3CO)nn3ccnc23)nc1)N1CCOCC1
InChIInChI=1S/C35H33N7O4/c43-21-28-27(2-1-3-31(28)41-12-10-24-18-23(22-4-5-22)6-8-26(24)35(41)45)29-19-30(33-36-11-13-42(33)39-29)38-32-9-7-25(20-37-32)34(44)40-14-16-46-17-15-40/h1-3,6-9,11,13,18-20,22,43H,4-5,10,12,14-17,21H2,(H,37,38)
InChIKeyLGDGFCVGAVBZTG-UHFFFAOYSA-N
XLogP4.58
TPSA125.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.69
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-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-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 44611492) is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one is O=C(c1ccc(Nc2cc(-c3cccc(N4CCc5cc(C6CC6)ccc5C4=O)c3CO)nn3ccnc23)nc1)N1CCOCC1.
What is the InChIKey of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is LGDGFCVGAVBZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N7O4/c43-21-28-27(2-1-3-31(28)41-12-10-24-18-23(22-4-5-22)6-8-26(24)35(41)45)29-19-30(33-36-11-13-42(33)39-29)38-32-9-7-25(20-37-32)34(44)40-14-16-46-17-15-40/h1-3,6-9,11,13,18-20,22,43H,4-5,10,12,14-17,21H2,(H,37,38).
What are the key properties of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
6-cyclopropyl-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 615.69 g/mol, XLogP of 4.58, 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-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 44611492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).