tert-butyl 3-[[6-chloro-4-[3-hydroxypropyl(methyl)amino]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H32ClN5O3 — CID 168845885

IUPACtert-butyl 3-[[6-chloro-4-[3-hydroxypropyl(methyl)amino]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCN(CCCO)c1cc(Cl)nnc1NC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H32ClN5O3/c1-20(2,3)29-19(28)26-14-6-7-15(26)11-13(10-14)22-18-16(12-17(21)23-24-18)25(4)8-5-9-27/h12-15,27H,5-11H2,1-4H3,(H,22,24)
InChIKeyIRDHFAYUQZQQSS-UHFFFAOYSA-N
MW425.96 g/mol
LogP3.29
Rot. Bonds6

About tert-butyl 3-[[6-chloro-4-[3-hydroxypropyl(methyl)amino]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[[6-chloro-4-[3-hydroxypropyl(methyl)amino]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 168845885) has the molecular formula C20H32ClN5O3 and a molecular weight of 425.96 g/mol. Its IUPAC name is tert-butyl 3-[[6-chloro-4-[3-hydroxypropyl(methyl)amino]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-chloro-4-[3-hydroxypropyl(methyl)amino]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID168845885
Molecular FormulaC20H32ClN5O3
Molecular Weight425.96 g/mol
Exact Mass425.22
IUPAC Nametert-butyl 3-[[6-chloro-4-[3-hydroxypropyl(methyl)amino]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCN(CCCO)c1cc(Cl)nnc1NC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H32ClN5O3/c1-20(2,3)29-19(28)26-14-6-7-15(26)11-13(10-14)22-18-16(12-17(21)23-24-18)25(4)8-5-9-27/h12-15,27H,5-11H2,1-4H3,(H,22,24)
InChIKeyIRDHFAYUQZQQSS-UHFFFAOYSA-N
XLogP3.29
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[6-chloro-4-[3-hydroxypropyl(methyl)amino]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[1-[6-chloro-4-[methyl(prop-2-enyl)amino]pyridazin-3-yl]ethenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 168845791
tert-butyl 3-[(6-chloro-4-methyl-3-pyridinyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 114256365
methyl 7-chloro-5-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridine-3-carboxylate
CID 140802134
tert-butyl (1S,5S)-3-hydrazinyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338154
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl (1R,5S)-3-[(6-chloropyridazin-3-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 158280915
tert-butyl 3-[3-(2-hydroxyethoxy)propylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103992544
tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113232452
ethyl (1S,5S)-3-[(4-chlorophthalazin-1-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58188852
tert-butyl 3-(thiophen-3-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 66350564
tert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113356271
tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 144627218

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-chloro-4-[3-hydroxypropyl(methyl)amino]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[[6-chloro-4-[3-hydroxypropyl(methyl)amino]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 168845885) is tert-butyl 3-[[6-chloro-4-[3-hydroxypropyl(methyl)amino]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-chloro-4-[3-hydroxypropyl(methyl)amino]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-chloro-4-[3-hydroxypropyl(methyl)amino]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CN(CCCO)c1cc(Cl)nnc1NC1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[6-chloro-4-[3-hydroxypropyl(methyl)amino]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is IRDHFAYUQZQQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN5O3/c1-20(2,3)29-19(28)26-14-6-7-15(26)11-13(10-14)22-18-16(12-17(21)23-24-18)25(4)8-5-9-27/h12-15,27H,5-11H2,1-4H3,(H,22,24).
What are the key properties of tert-butyl 3-[[6-chloro-4-[3-hydroxypropyl(methyl)amino]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[[6-chloro-4-[3-hydroxypropyl(methyl)amino]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 425.96 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-chloro-4-[3-hydroxypropyl(methyl)amino]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 168845885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).