2-[2-(hydroxymethyl)-3-[5-[[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one

C36H39N7O4 — CID 67678913

IUPAC2-[2-(hydroxymethyl)-3-[5-[[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one
SMILESC=C(C)c1ccc2c(=O)n(-c3cccc(-c4cc(Nc5ccc(N6CCN(CCOC)CC6)cn5)c(=O)n(C)c4)c3CO)ncc2c1
InChIInChI=1S/C36H39N7O4/c1-24(2)25-8-10-30-26(18-25)20-38-43(35(30)45)33-7-5-6-29(31(33)23-44)27-19-32(36(46)40(3)22-27)39-34-11-9-28(21-37-34)42-14-12-41(13-15-42)16-17-47-4/h5-11,18-22,44H,1,12-17,23H2,2-4H3,(H,37,39)
InChIKeyLDLKIMLLOCBKBM-UHFFFAOYSA-N
MW633.75 g/mol
LogP4.18
Rot. Bonds10

About 2-[2-(hydroxymethyl)-3-[5-[[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one

2-[2-(hydroxymethyl)-3-[5-[[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one (PubChem CID 67678913) has the molecular formula C36H39N7O4 and a molecular weight of 633.75 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-3-[5-[[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-3-[5-[[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one
PubChem CID67678913
Molecular FormulaC36H39N7O4
Molecular Weight633.75 g/mol
Exact Mass633.31
IUPAC Name2-[2-(hydroxymethyl)-3-[5-[[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one
SMILESC=C(C)c1ccc2c(=O)n(-c3cccc(-c4cc(Nc5ccc(N6CCN(CCOC)CC6)cn5)c(=O)n(C)c4)c3CO)ncc2c1
InChIInChI=1S/C36H39N7O4/c1-24(2)25-8-10-30-26(18-25)20-38-43(35(30)45)33-7-5-6-29(31(33)23-44)27-19-32(36(46)40(3)22-27)39-34-11-9-28(21-37-34)42-14-12-41(13-15-42)16-17-47-4/h5-11,18-22,44H,1,12-17,23H2,2-4H3,(H,37,39)
InChIKeyLDLKIMLLOCBKBM-UHFFFAOYSA-N
XLogP4.18
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.75
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[2-(hydroxymethyl)-3-[5-[[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-3-[5-[[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one?
The IUPAC name of 2-[2-(hydroxymethyl)-3-[5-[[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one (CID 67678913) is 2-[2-(hydroxymethyl)-3-[5-[[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one.
What is the SMILES notation for 2-[2-(hydroxymethyl)-3-[5-[[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one?
The canonical SMILES for 2-[2-(hydroxymethyl)-3-[5-[[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one is C=C(C)c1ccc2c(=O)n(-c3cccc(-c4cc(Nc5ccc(N6CCN(CCOC)CC6)cn5)c(=O)n(C)c4)c3CO)ncc2c1.
What is the InChIKey of 2-[2-(hydroxymethyl)-3-[5-[[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one?
The InChIKey is LDLKIMLLOCBKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O4/c1-24(2)25-8-10-30-26(18-25)20-38-43(35(30)45)33-7-5-6-29(31(33)23-44)27-19-32(36(46)40(3)22-27)39-34-11-9-28(21-37-34)42-14-12-41(13-15-42)16-17-47-4/h5-11,18-22,44H,1,12-17,23H2,2-4H3,(H,37,39).
What are the key properties of 2-[2-(hydroxymethyl)-3-[5-[[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one?
2-[2-(hydroxymethyl)-3-[5-[[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one has a molecular weight of 633.75 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-3-[5-[[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one is sourced from PubChem (CID 67678913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).