methyl 2-[5-chloro-4-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-6-oxopyridazin-1-yl]benzoate

C23H30ClN5O4 — CID 55601758

IUPACmethyl 2-[5-chloro-4-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-6-oxopyridazin-1-yl]benzoate
SMILESCCN(CC)C(=O)CN1CCCN(c2cnn(-c3ccccc3C(=O)OC)c(=O)c2Cl)CC1
InChIInChI=1S/C23H30ClN5O4/c1-4-27(5-2)20(30)16-26-11-8-12-28(14-13-26)19-15-25-29(22(31)21(19)24)18-10-7-6-9-17(18)23(32)33-3/h6-7,9-10,15H,4-5,8,11-14,16H2,1-3H3
InChIKeySVJUGAPWRADLBP-UHFFFAOYSA-N
MW475.98 g/mol
LogP2.05
Rot. Bonds7

About methyl 2-[5-chloro-4-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-6-oxopyridazin-1-yl]benzoate

methyl 2-[5-chloro-4-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-6-oxopyridazin-1-yl]benzoate (PubChem CID 55601758) has the molecular formula C23H30ClN5O4 and a molecular weight of 475.98 g/mol. Its IUPAC name is methyl 2-[5-chloro-4-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-6-oxopyridazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-4-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-6-oxopyridazin-1-yl]benzoate
PubChem CID55601758
Molecular FormulaC23H30ClN5O4
Molecular Weight475.98 g/mol
Exact Mass475.20
IUPAC Namemethyl 2-[5-chloro-4-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-6-oxopyridazin-1-yl]benzoate
SMILESCCN(CC)C(=O)CN1CCCN(c2cnn(-c3ccccc3C(=O)OC)c(=O)c2Cl)CC1
InChIInChI=1S/C23H30ClN5O4/c1-4-27(5-2)20(30)16-26-11-8-12-28(14-13-26)19-15-25-29(22(31)21(19)24)18-10-7-6-9-17(18)23(32)33-3/h6-7,9-10,15H,4-5,8,11-14,16H2,1-3H3
InChIKeySVJUGAPWRADLBP-UHFFFAOYSA-N
XLogP2.05
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[5-chloro-4-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-6-oxopyridazin-1-yl]benzoate with MolForge

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Related Compounds

methyl 2-[5-chloro-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 36519087
methyl 2-[5-chloro-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 36584336
methyl 2-[4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-6-oxopyridazin-1-yl]benzoate
CID 133338729
methyl 2-[5-chloro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 36529561
2-[4-[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-N,N-diethylacetamide
CID 55832917
methyl 2-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-5-chloro-6-oxopyridazin-1-yl]benzoate
CID 36584453
methyl 2-[5-chloro-4-(2,3-dimethylpyrrolidin-1-yl)-6-oxopyridazin-1-yl]benzoate
CID 133357592
methyl 2-[5-chloro-4-[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 97332765
methyl 2-[5-chloro-4-[methyl(2-methylprop-2-enyl)amino]-6-oxopyridazin-1-yl]benzoate
CID 133439078
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
N,N-diethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide chloride
CID 53346983
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-4-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-6-oxopyridazin-1-yl]benzoate?
The IUPAC name of methyl 2-[5-chloro-4-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-6-oxopyridazin-1-yl]benzoate (CID 55601758) is methyl 2-[5-chloro-4-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-6-oxopyridazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[5-chloro-4-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-6-oxopyridazin-1-yl]benzoate?
The canonical SMILES for methyl 2-[5-chloro-4-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-6-oxopyridazin-1-yl]benzoate is CCN(CC)C(=O)CN1CCCN(c2cnn(-c3ccccc3C(=O)OC)c(=O)c2Cl)CC1.
What is the InChIKey of methyl 2-[5-chloro-4-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-6-oxopyridazin-1-yl]benzoate?
The InChIKey is SVJUGAPWRADLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O4/c1-4-27(5-2)20(30)16-26-11-8-12-28(14-13-26)19-15-25-29(22(31)21(19)24)18-10-7-6-9-17(18)23(32)33-3/h6-7,9-10,15H,4-5,8,11-14,16H2,1-3H3.
What are the key properties of methyl 2-[5-chloro-4-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-6-oxopyridazin-1-yl]benzoate?
methyl 2-[5-chloro-4-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-6-oxopyridazin-1-yl]benzoate has a molecular weight of 475.98 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-4-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-6-oxopyridazin-1-yl]benzoate is sourced from PubChem (CID 55601758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).