benzyl 4-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;4-bromo-6-chloropyridazin-3-amine

C58H71BrCl2N16O6 — CID 167712823

IUPACbenzyl 4-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;4-bromo-6-chloropyridazin-3-amine
SMILESNc1nnc(Cl)cc1Br.Nc1nnc(Cl)cc1N1CC2CCC(C1)N2c1ccnc(OCCN2CCN(C(=O)OCc3ccccc3)CC2)c1.O=C(OCc1ccccc1)N1CCN(CCOc2cc(N3C4CCC3CNC4)ccn2)CC1
InChIInChI=1S/C29H35ClN8O3.C25H33N5O3.C4H3BrClN3/c30-26-17-25(28(31)34-33-26)37-18-23-6-7-24(19-37)38(23)22-8-9-32-27(16-22)40-15-14-35-10-12-36(13-11-35)29(39)41-20-21-4-2-1-3-5-21;31-25(33-19-20-4-2-1-3-5-20)29-12-10-28(11-13-29)14-15-32-24-16-21(8-9-27-24)30-22-6-7-23(30)18-26-17-22;5-2-1-3(6)8-9-4(2)7/h1-5,8-9,16-17,23-24H,6-7,10-15,18-20H2,(H2,31,34);1-5,8-9,16,22-23,26H,6-7,10-15,17-19H2;1H,(H2,7,9)
InChIKeyUMABVMQPPIUENZ-UHFFFAOYSA-N
MW1239.12 g/mol
LogP7.13
Rot. Bonds15

About benzyl 4-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;4-bromo-6-chloropyridazin-3-amine

benzyl 4-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;4-bromo-6-chloropyridazin-3-amine (PubChem CID 167712823) has the molecular formula C58H71BrCl2N16O6 and a molecular weight of 1239.12 g/mol. Its IUPAC name is benzyl 4-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;4-bromo-6-chloropyridazin-3-amine.

Molecular Properties

Compound Namebenzyl 4-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;4-bromo-6-chloropyridazin-3-amine
PubChem CID167712823
Molecular FormulaC58H71BrCl2N16O6
Molecular Weight1239.12 g/mol
Exact Mass1236.43
IUPAC Namebenzyl 4-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;4-bromo-6-chloropyridazin-3-amine
SMILESNc1nnc(Cl)cc1Br.Nc1nnc(Cl)cc1N1CC2CCC(C1)N2c1ccnc(OCCN2CCN(C(=O)OCc3ccccc3)CC2)c1.O=C(OCc1ccccc1)N1CCN(CCOc2cc(N3C4CCC3CNC4)ccn2)CC1
InChIInChI=1S/C29H35ClN8O3.C25H33N5O3.C4H3BrClN3/c30-26-17-25(28(31)34-33-26)37-18-23-6-7-24(19-37)38(23)22-8-9-32-27(16-22)40-15-14-35-10-12-36(13-11-35)29(39)41-20-21-4-2-1-3-5-21;31-25(33-19-20-4-2-1-3-5-20)29-12-10-28(11-13-29)14-15-32-24-16-21(8-9-27-24)30-22-6-7-23(30)18-26-17-22;5-2-1-3(6)8-9-4(2)7/h1-5,8-9,16-17,23-24H,6-7,10-15,18-20H2,(H2,31,34);1-5,8-9,16,22-23,26H,6-7,10-15,17-19H2;1H,(H2,7,9)
InChIKeyUMABVMQPPIUENZ-UHFFFAOYSA-N
XLogP7.13
TPSA235.15 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.12
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Analyze benzyl 4-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;4-bromo-6-chloropyridazin-3-amine with MolForge

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Related Compounds

benzyl 4-[2-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate
CID 170625819
benzyl 4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylanilino]piperidine-1-carboxylate
CID 170625195
2-[6-amino-5-[8-[2-(2-piperazin-1-ylethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 139531002
benzyl 4-[[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazine-1-carboxylate
CID 170625891
6-chloro-4-(8-phenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyridazin-3-amine
CID 164578489
1-tert-butyl-8-[2-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
CID 139531020
tert-butyl 3-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 139576975
4-bromo-6-chloropyridazin-3-amine;tert-butyl 3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen
CID 160968288
benzyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;benzyl 8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4-bromo-2-(2,2-diethoxyethoxy)pyridine
CID 159714198
tert-butyl 8-[4-fluoro-3-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 176563467
tert-butyl 8-[2-[2-(4-benzoyloxypiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 146339977
benzyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]piperidine-1-carboxylate
CID 176639362

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;4-bromo-6-chloropyridazin-3-amine?
The IUPAC name of benzyl 4-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;4-bromo-6-chloropyridazin-3-amine (CID 167712823) is benzyl 4-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;4-bromo-6-chloropyridazin-3-amine.
What is the SMILES notation for benzyl 4-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;4-bromo-6-chloropyridazin-3-amine?
The canonical SMILES for benzyl 4-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;4-bromo-6-chloropyridazin-3-amine is Nc1nnc(Cl)cc1Br.Nc1nnc(Cl)cc1N1CC2CCC(C1)N2c1ccnc(OCCN2CCN(C(=O)OCc3ccccc3)CC2)c1.O=C(OCc1ccccc1)N1CCN(CCOc2cc(N3C4CCC3CNC4)ccn2)CC1.
What is the InChIKey of benzyl 4-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;4-bromo-6-chloropyridazin-3-amine?
The InChIKey is UMABVMQPPIUENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN8O3.C25H33N5O3.C4H3BrClN3/c30-26-17-25(28(31)34-33-26)37-18-23-6-7-24(19-37)38(23)22-8-9-32-27(16-22)40-15-14-35-10-12-36(13-11-35)29(39)41-20-21-4-2-1-3-5-21;31-25(33-19-20-4-2-1-3-5-20)29-12-10-28(11-13-29)14-15-32-24-16-21(8-9-27-24)30-22-6-7-23(30)18-26-17-22;5-2-1-3(6)8-9-4(2)7/h1-5,8-9,16-17,23-24H,6-7,10-15,18-20H2,(H2,31,34);1-5,8-9,16,22-23,26H,6-7,10-15,17-19H2;1H,(H2,7,9).
What are the key properties of benzyl 4-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;4-bromo-6-chloropyridazin-3-amine?
benzyl 4-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;4-bromo-6-chloropyridazin-3-amine has a molecular weight of 1239.12 g/mol, XLogP of 7.13, 15 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;4-bromo-6-chloropyridazin-3-amine is sourced from PubChem (CID 167712823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).