methyl 2-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-5-chloro-6-oxopyridazin-1-yl]benzoate

C24H29ClN4O4 — CID 36584453

IUPACmethyl 2-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-5-chloro-6-oxopyridazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1ncc(N2CCC(C(=O)N3CCCCCC3)CC2)c(Cl)c1=O
InChIInChI=1S/C24H29ClN4O4/c1-33-24(32)18-8-4-5-9-19(18)29-23(31)21(25)20(16-26-29)27-14-10-17(11-15-27)22(30)28-12-6-2-3-7-13-28/h4-5,8-9,16-17H,2-3,6-7,10-15H2,1H3
InChIKeyINWHJTJWIUOSOI-UHFFFAOYSA-N
MW472.97 g/mol
LogP3.29
Rot. Bonds4

About methyl 2-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-5-chloro-6-oxopyridazin-1-yl]benzoate

methyl 2-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-5-chloro-6-oxopyridazin-1-yl]benzoate (PubChem CID 36584453) has the molecular formula C24H29ClN4O4 and a molecular weight of 472.97 g/mol. Its IUPAC name is methyl 2-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-5-chloro-6-oxopyridazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-5-chloro-6-oxopyridazin-1-yl]benzoate
PubChem CID36584453
Molecular FormulaC24H29ClN4O4
Molecular Weight472.97 g/mol
Exact Mass472.19
IUPAC Namemethyl 2-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-5-chloro-6-oxopyridazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1ncc(N2CCC(C(=O)N3CCCCCC3)CC2)c(Cl)c1=O
InChIInChI=1S/C24H29ClN4O4/c1-33-24(32)18-8-4-5-9-19(18)29-23(31)21(25)20(16-26-29)27-14-10-17(11-15-27)22(30)28-12-6-2-3-7-13-28/h4-5,8-9,16-17H,2-3,6-7,10-15H2,1H3
InChIKeyINWHJTJWIUOSOI-UHFFFAOYSA-N
XLogP3.29
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-5-chloro-6-oxopyridazin-1-yl]benzoate with MolForge

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Related Compounds

methyl 2-[4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-6-oxopyridazin-1-yl]benzoate
CID 133338729
5-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-chloro-2-phenylpyridazin-3-one
CID 9206668
methyl 2-[5-chloro-4-(2,3-dimethylpyrrolidin-1-yl)-6-oxopyridazin-1-yl]benzoate
CID 133357592
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-[5-chloro-4-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 55601758
methyl 2-[5-chloro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 36529561
methyl 2-[5-chloro-4-[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 97332765
methyl 2-[2-oxo-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]benzoate
CID 113189120
ethyl 1-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperidine-4-carboxylate
CID 9280161
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
4-chloro-5-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 56684792

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-5-chloro-6-oxopyridazin-1-yl]benzoate?
The IUPAC name of methyl 2-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-5-chloro-6-oxopyridazin-1-yl]benzoate (CID 36584453) is methyl 2-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-5-chloro-6-oxopyridazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-5-chloro-6-oxopyridazin-1-yl]benzoate?
The canonical SMILES for methyl 2-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-5-chloro-6-oxopyridazin-1-yl]benzoate is COC(=O)c1ccccc1-n1ncc(N2CCC(C(=O)N3CCCCCC3)CC2)c(Cl)c1=O.
What is the InChIKey of methyl 2-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-5-chloro-6-oxopyridazin-1-yl]benzoate?
The InChIKey is INWHJTJWIUOSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O4/c1-33-24(32)18-8-4-5-9-19(18)29-23(31)21(25)20(16-26-29)27-14-10-17(11-15-27)22(30)28-12-6-2-3-7-13-28/h4-5,8-9,16-17H,2-3,6-7,10-15H2,1H3.
What are the key properties of methyl 2-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-5-chloro-6-oxopyridazin-1-yl]benzoate?
methyl 2-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-5-chloro-6-oxopyridazin-1-yl]benzoate has a molecular weight of 472.97 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-5-chloro-6-oxopyridazin-1-yl]benzoate is sourced from PubChem (CID 36584453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).