6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one

C34H33N5O4 — CID 44546621

IUPAC6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
SMILESCn1cc(-c2cccc(-n3ccc4cc(C5CC5)ccc4c3=O)c2CO)cc(Nc2ccc(N3CCOCC3)cn2)c1=O
InChIInChI=1S/C34H33N5O4/c1-37-20-25(18-30(34(37)42)36-32-10-8-26(19-35-32)38-13-15-43-16-14-38)27-3-2-4-31(29(27)21-40)39-12-11-24-17-23(22-5-6-22)7-9-28(24)33(39)41/h2-4,7-12,17-20,22,40H,5-6,13-16,21H2,1H3,(H,35,36)
InChIKeyGZDNHHUTUOLVTI-UHFFFAOYSA-N
MW575.67 g/mol
LogP4.70
Rot. Bonds7

About 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one (PubChem CID 44546621) has the molecular formula C34H33N5O4 and a molecular weight of 575.67 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
PubChem CID44546621
Molecular FormulaC34H33N5O4
Molecular Weight575.67 g/mol
Exact Mass575.25
IUPAC Name6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
SMILESCn1cc(-c2cccc(-n3ccc4cc(C5CC5)ccc4c3=O)c2CO)cc(Nc2ccc(N3CCOCC3)cn2)c1=O
InChIInChI=1S/C34H33N5O4/c1-37-20-25(18-30(34(37)42)36-32-10-8-26(19-35-32)38-13-15-43-16-14-38)27-3-2-4-31(29(27)21-40)39-12-11-24-17-23(22-5-6-22)7-9-28(24)33(39)41/h2-4,7-12,17-20,22,40H,5-6,13-16,21H2,1H3,(H,35,36)
InChIKeyGZDNHHUTUOLVTI-UHFFFAOYSA-N
XLogP4.70
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.67
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
The IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one (CID 44546621) is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one.
What is the SMILES notation for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
The canonical SMILES for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one is Cn1cc(-c2cccc(-n3ccc4cc(C5CC5)ccc4c3=O)c2CO)cc(Nc2ccc(N3CCOCC3)cn2)c1=O.
What is the InChIKey of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
The InChIKey is GZDNHHUTUOLVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O4/c1-37-20-25(18-30(34(37)42)36-32-10-8-26(19-35-32)38-13-15-43-16-14-38)27-3-2-4-31(29(27)21-40)39-12-11-24-17-23(22-5-6-22)7-9-28(24)33(39)41/h2-4,7-12,17-20,22,40H,5-6,13-16,21H2,1H3,(H,35,36).
What are the key properties of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one has a molecular weight of 575.67 g/mol, XLogP of 4.70, 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-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one is sourced from PubChem (CID 44546621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).