1-[3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-6-chloropyridazin-3-amine;dihydrochloride

C24H30Cl4N8O — CID 157182657

IUPAC1-[3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-6-chloropyridazin-3-amine;dihydrochloride
SMILESCC(=O)N1C2C=C(c3cc(Cl)nnc3N)CC1CC2.Cl.Cl.Nc1nnc(Cl)cc1C1=CC2CCC(C1)N2
InChIInChI=1S/C13H15ClN4O.C11H13ClN4.2ClH/c1-7(19)18-9-2-3-10(18)5-8(4-9)11-6-12(14)16-17-13(11)15;12-10-5-9(11(13)16-15-10)6-3-7-1-2-8(4-6)14-7;;/h4,6,9-10H,2-3,5H2,1H3,(H2,15,17);3,5,7-8,14H,1-2,4H2,(H2,13,16);2*1H
InChIKeyMTSMJTAQESNCPJ-UHFFFAOYSA-N
MW588.37 g/mol
LogP4.34
Rot. Bonds2

About 1-[3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-6-chloropyridazin-3-amine;dihydrochloride

1-[3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-6-chloropyridazin-3-amine;dihydrochloride (PubChem CID 157182657) has the molecular formula C24H30Cl4N8O and a molecular weight of 588.37 g/mol. Its IUPAC name is 1-[3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-6-chloropyridazin-3-amine;dihydrochloride.

Molecular Properties

Compound Name1-[3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-6-chloropyridazin-3-amine;dihydrochloride
PubChem CID157182657
Molecular FormulaC24H30Cl4N8O
Molecular Weight588.37 g/mol
Exact Mass586.13
IUPAC Name1-[3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-6-chloropyridazin-3-amine;dihydrochloride
SMILESCC(=O)N1C2C=C(c3cc(Cl)nnc3N)CC1CC2.Cl.Cl.Nc1nnc(Cl)cc1C1=CC2CCC(C1)N2
InChIInChI=1S/C13H15ClN4O.C11H13ClN4.2ClH/c1-7(19)18-9-2-3-10(18)5-8(4-9)11-6-12(14)16-17-13(11)15;12-10-5-9(11(13)16-15-10)6-3-7-1-2-8(4-6)14-7;;/h4,6,9-10H,2-3,5H2,1H3,(H2,15,17);3,5,7-8,14H,1-2,4H2,(H2,13,16);2*1H
InChIKeyMTSMJTAQESNCPJ-UHFFFAOYSA-N
XLogP4.34
TPSA135.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.37
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-6-chloropyridazin-3-amine;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)ethanone
CID 130466950
ethyl (1R,5S)-3-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 10541718
tert-butyl 3-(4-chloro-2-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972514
tert-butyl (1R,5S)-7-[2-(3-amino-6-chloropyridazin-4-yl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 177116125
4-(3-amino-6-chloropyridazin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175122167
benzyl 3-(2,5-dichloro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969409
9H-fluoren-9-ylmethyl 3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966795
9H-fluoren-9-ylmethyl 3-(2-fluoro-3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966317
9H-fluoren-9-ylmethyl 3-(2,5-dimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966132
[3-(2,5-dichloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 24803327
9H-fluoren-9-ylmethyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966840
9H-fluoren-9-ylmethyl 3-(2-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967084

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-6-chloropyridazin-3-amine;dihydrochloride?
The IUPAC name of 1-[3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-6-chloropyridazin-3-amine;dihydrochloride (CID 157182657) is 1-[3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-6-chloropyridazin-3-amine;dihydrochloride.
What is the SMILES notation for 1-[3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-6-chloropyridazin-3-amine;dihydrochloride?
The canonical SMILES for 1-[3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-6-chloropyridazin-3-amine;dihydrochloride is CC(=O)N1C2C=C(c3cc(Cl)nnc3N)CC1CC2.Cl.Cl.Nc1nnc(Cl)cc1C1=CC2CCC(C1)N2.
What is the InChIKey of 1-[3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-6-chloropyridazin-3-amine;dihydrochloride?
The InChIKey is MTSMJTAQESNCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O.C11H13ClN4.2ClH/c1-7(19)18-9-2-3-10(18)5-8(4-9)11-6-12(14)16-17-13(11)15;12-10-5-9(11(13)16-15-10)6-3-7-1-2-8(4-6)14-7;;/h4,6,9-10H,2-3,5H2,1H3,(H2,15,17);3,5,7-8,14H,1-2,4H2,(H2,13,16);2*1H.
What are the key properties of 1-[3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-6-chloropyridazin-3-amine;dihydrochloride?
1-[3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-6-chloropyridazin-3-amine;dihydrochloride has a molecular weight of 588.37 g/mol, XLogP of 4.34, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-6-chloropyridazin-3-amine;dihydrochloride is sourced from PubChem (CID 157182657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).