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

C34H36N6O4 — CID 44553726

IUPAC6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
SMILESCn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)ccc4c3=O)c2CO)cc(Nc2ccc(N3CCOCC3)cn2)c1=O
InChIInChI=1S/C34H36N6O4/c1-34(2,3)24-8-10-27-22(16-24)18-36-40(32(27)42)30-7-5-6-26(28(30)21-41)23-17-29(33(43)38(4)20-23)37-31-11-9-25(19-35-31)39-12-14-44-15-13-39/h5-11,16-20,41H,12-15,21H2,1-4H3,(H,35,37)
InChIKeyNOUKEATVUZBAJU-UHFFFAOYSA-N
MW592.70 g/mol
LogP4.52
Rot. Bonds6

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

6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one (PubChem CID 44553726) has the molecular formula C34H36N6O4 and a molecular weight of 592.70 g/mol. Its IUPAC name is 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
PubChem CID44553726
Molecular FormulaC34H36N6O4
Molecular Weight592.70 g/mol
Exact Mass592.28
IUPAC Name6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
SMILESCn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)ccc4c3=O)c2CO)cc(Nc2ccc(N3CCOCC3)cn2)c1=O
InChIInChI=1S/C34H36N6O4/c1-34(2,3)24-8-10-27-22(16-24)18-36-40(32(27)42)30-7-5-6-26(28(30)21-41)23-17-29(33(43)38(4)20-23)37-31-11-9-25(19-35-31)39-12-14-44-15-13-39/h5-11,16-20,41H,12-15,21H2,1-4H3,(H,35,37)
InChIKeyNOUKEATVUZBAJU-UHFFFAOYSA-N
XLogP4.52
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.70
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one?
The IUPAC name of 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one (CID 44553726) is 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one?
The canonical SMILES for 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one is Cn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)ccc4c3=O)c2CO)cc(Nc2ccc(N3CCOCC3)cn2)c1=O.
What is the InChIKey of 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one?
The InChIKey is NOUKEATVUZBAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O4/c1-34(2,3)24-8-10-27-22(16-24)18-36-40(32(27)42)30-7-5-6-26(28(30)21-41)23-17-29(33(43)38(4)20-23)37-31-11-9-25(19-35-31)39-12-14-44-15-13-39/h5-11,16-20,41H,12-15,21H2,1-4H3,(H,35,37).
What are the key properties of 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one?
6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one has a molecular weight of 592.70 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one is sourced from PubChem (CID 44553726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).