3-benzyl-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-oxophthalazine-1-carboxamide

C29H24N4O4 — CID 55800603

IUPAC3-benzyl-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-oxophthalazine-1-carboxamide
SMILESCOc1cccc(Oc2ccc(CNC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)cn2)c1
InChIInChI=1S/C29H24N4O4/c1-36-22-10-7-11-23(16-22)37-26-15-14-21(17-30-26)18-31-28(34)27-24-12-5-6-13-25(24)29(35)33(32-27)19-20-8-3-2-4-9-20/h2-17H,18-19H2,1H3,(H,31,34)
InChIKeyRDVWCPZDQSEJRM-UHFFFAOYSA-N
MW492.54 g/mol
LogP4.57
Rot. Bonds8

About 3-benzyl-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-oxophthalazine-1-carboxamide

3-benzyl-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-oxophthalazine-1-carboxamide (PubChem CID 55800603) has the molecular formula C29H24N4O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is 3-benzyl-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-oxophthalazine-1-carboxamide
PubChem CID55800603
Molecular FormulaC29H24N4O4
Molecular Weight492.54 g/mol
Exact Mass492.18
IUPAC Name3-benzyl-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-oxophthalazine-1-carboxamide
SMILESCOc1cccc(Oc2ccc(CNC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)cn2)c1
InChIInChI=1S/C29H24N4O4/c1-36-22-10-7-11-23(16-22)37-26-15-14-21(17-30-26)18-31-28(34)27-24-12-5-6-13-25(24)29(35)33(32-27)19-20-8-3-2-4-9-20/h2-17H,18-19H2,1H3,(H,31,34)
InChIKeyRDVWCPZDQSEJRM-UHFFFAOYSA-N
XLogP4.57
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-benzyl-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-oxophthalazine-1-carboxamide with MolForge

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Related Compounds

N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 55801632
3-benzyl-N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxophthalazine-1-carboxamide
CID 55662834
3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide
CID 41261547
5-chloro-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]thiophene-2-carboxamide
CID 55800565
1-[(2-chlorophenyl)methyl]-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]pyrazole-4-carboxamide
CID 55800503
N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-(methylsulfanylmethyl)benzamide
CID 55800754
3-chloro-4-ethoxy-5-methoxy-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]benzamide
CID 55800500
4-bromo-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
CID 55858376
2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylpropanamide;dihydrochloride
CID 119847596
N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 55800630
5-ethyl-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1H-pyrazole-3-carboxamide
CID 78901654
3-benzyl-N-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 3902222

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-oxophthalazine-1-carboxamide (CID 55800603) is 3-benzyl-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-oxophthalazine-1-carboxamide is COc1cccc(Oc2ccc(CNC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)cn2)c1.
What is the InChIKey of 3-benzyl-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is RDVWCPZDQSEJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O4/c1-36-22-10-7-11-23(16-22)37-26-15-14-21(17-30-26)18-31-28(34)27-24-12-5-6-13-25(24)29(35)33(32-27)19-20-8-3-2-4-9-20/h2-17H,18-19H2,1H3,(H,31,34).
What are the key properties of 3-benzyl-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-oxophthalazine-1-carboxamide?
3-benzyl-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 492.54 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 55800603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).