2-(3,4-dimethylphenyl)-6-[4-(1H-indole-2-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one

C26H27N5O2 — CID 53007260

IUPAC2-(3,4-dimethylphenyl)-6-[4-(1H-indole-2-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one
SMILESCc1ccc(-n2nc(N3CCCN(C(=O)c4cc5ccccc5[nH]4)CC3)ccc2=O)cc1C
InChIInChI=1S/C26H27N5O2/c1-18-8-9-21(16-19(18)2)31-25(32)11-10-24(28-31)29-12-5-13-30(15-14-29)26(33)23-17-20-6-3-4-7-22(20)27-23/h3-4,6-11,16-17,27H,5,12-15H2,1-2H3
InChIKeyNZIPUWPHVWZELJ-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.68
Rot. Bonds3

About 2-(3,4-dimethylphenyl)-6-[4-(1H-indole-2-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one

2-(3,4-dimethylphenyl)-6-[4-(1H-indole-2-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one (PubChem CID 53007260) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-6-[4-(1H-indole-2-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-6-[4-(1H-indole-2-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one
PubChem CID53007260
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name2-(3,4-dimethylphenyl)-6-[4-(1H-indole-2-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one
SMILESCc1ccc(-n2nc(N3CCCN(C(=O)c4cc5ccccc5[nH]4)CC3)ccc2=O)cc1C
InChIInChI=1S/C26H27N5O2/c1-18-8-9-21(16-19(18)2)31-25(32)11-10-24(28-31)29-12-5-13-30(15-14-29)26(33)23-17-20-6-3-4-7-22(20)27-23/h3-4,6-11,16-17,27H,5,12-15H2,1-2H3
InChIKeyNZIPUWPHVWZELJ-UHFFFAOYSA-N
XLogP3.68
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3,4-dimethylphenyl)-6-[4-(1H-indole-2-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one with MolForge

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Related Compounds

2-(3,4-dimethylphenyl)-6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53081364
2-(3,4-dimethylphenyl)-6-[4-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53081370
6-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 53081736
6-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 53081733
2-(3,4-dimethylphenyl)-6-[4-(2-phenylbutanoyl)piperazin-1-yl]pyridazin-3-one
CID 53081750
6-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpyridazin-3-one
CID 53081404
6-[4-(3,4-diethoxybenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 53081763
1H-indol-2-yl-[4-(3-pyrrolidin-1-ylquinoxalin-2-yl)piperazin-1-yl]methanone
CID 154835068
6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
CID 53081376
1H-indol-2-yl-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 121060454
4-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 50789234
2-(4-methylphenyl)-6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53081466

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-6-[4-(1H-indole-2-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one?
The IUPAC name of 2-(3,4-dimethylphenyl)-6-[4-(1H-indole-2-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one (CID 53007260) is 2-(3,4-dimethylphenyl)-6-[4-(1H-indole-2-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-6-[4-(1H-indole-2-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one?
The canonical SMILES for 2-(3,4-dimethylphenyl)-6-[4-(1H-indole-2-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one is Cc1ccc(-n2nc(N3CCCN(C(=O)c4cc5ccccc5[nH]4)CC3)ccc2=O)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-6-[4-(1H-indole-2-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one?
The InChIKey is NZIPUWPHVWZELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-18-8-9-21(16-19(18)2)31-25(32)11-10-24(28-31)29-12-5-13-30(15-14-29)26(33)23-17-20-6-3-4-7-22(20)27-23/h3-4,6-11,16-17,27H,5,12-15H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)-6-[4-(1H-indole-2-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one?
2-(3,4-dimethylphenyl)-6-[4-(1H-indole-2-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one has a molecular weight of 441.54 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-6-[4-(1H-indole-2-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one is sourced from PubChem (CID 53007260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).