4-(6-methoxy-3-pyridinyl)-N-[2-methyl-3-[(6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]benzamide

C29H30N6O3 — CID 25209705

IUPAC4-(6-methoxy-3-pyridinyl)-N-[2-methyl-3-[(6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]benzamide
SMILESCOc1ccc(-c2ccc(C(=O)Nc3cccc(Cn4ncc(N5CCNCC5)cc4=O)c3C)cc2)cn1
InChIInChI=1S/C29H30N6O3/c1-20-24(19-35-28(36)16-25(18-32-35)34-14-12-30-13-15-34)4-3-5-26(20)33-29(37)22-8-6-21(7-9-22)23-10-11-27(38-2)31-17-23/h3-11,16-18,30H,12-15,19H2,1-2H3,(H,33,37)
InChIKeyIFWGJAXMPXZADJ-UHFFFAOYSA-N
MW510.60 g/mol
LogP3.33
Rot. Bonds7

About 4-(6-methoxy-3-pyridinyl)-N-[2-methyl-3-[(6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]benzamide

4-(6-methoxy-3-pyridinyl)-N-[2-methyl-3-[(6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]benzamide (PubChem CID 25209705) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is 4-(6-methoxy-3-pyridinyl)-N-[2-methyl-3-[(6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-(6-methoxy-3-pyridinyl)-N-[2-methyl-3-[(6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]benzamide
PubChem CID25209705
Molecular FormulaC29H30N6O3
Molecular Weight510.60 g/mol
Exact Mass510.24
IUPAC Name4-(6-methoxy-3-pyridinyl)-N-[2-methyl-3-[(6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]benzamide
SMILESCOc1ccc(-c2ccc(C(=O)Nc3cccc(Cn4ncc(N5CCNCC5)cc4=O)c3C)cc2)cn1
InChIInChI=1S/C29H30N6O3/c1-20-24(19-35-28(36)16-25(18-32-35)34-14-12-30-13-15-34)4-3-5-26(20)33-29(37)22-8-6-21(7-9-22)23-10-11-27(38-2)31-17-23/h3-11,16-18,30H,12-15,19H2,1-2H3,(H,33,37)
InChIKeyIFWGJAXMPXZADJ-UHFFFAOYSA-N
XLogP3.33
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-3-pyridinyl)-N-[2-methyl-3-[(6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]benzamide?
The IUPAC name of 4-(6-methoxy-3-pyridinyl)-N-[2-methyl-3-[(6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]benzamide (CID 25209705) is 4-(6-methoxy-3-pyridinyl)-N-[2-methyl-3-[(6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 4-(6-methoxy-3-pyridinyl)-N-[2-methyl-3-[(6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]benzamide?
The canonical SMILES for 4-(6-methoxy-3-pyridinyl)-N-[2-methyl-3-[(6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]benzamide is COc1ccc(-c2ccc(C(=O)Nc3cccc(Cn4ncc(N5CCNCC5)cc4=O)c3C)cc2)cn1.
What is the InChIKey of 4-(6-methoxy-3-pyridinyl)-N-[2-methyl-3-[(6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]benzamide?
The InChIKey is IFWGJAXMPXZADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-20-24(19-35-28(36)16-25(18-32-35)34-14-12-30-13-15-34)4-3-5-26(20)33-29(37)22-8-6-21(7-9-22)23-10-11-27(38-2)31-17-23/h3-11,16-18,30H,12-15,19H2,1-2H3,(H,33,37).
What are the key properties of 4-(6-methoxy-3-pyridinyl)-N-[2-methyl-3-[(6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]benzamide?
4-(6-methoxy-3-pyridinyl)-N-[2-methyl-3-[(6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]benzamide has a molecular weight of 510.60 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-3-pyridinyl)-N-[2-methyl-3-[(6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 25209705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).