tert-butyl 3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C25H33ClN4O3 — CID 155041732

IUPACtert-butyl 3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1cc(Cl)ccc1-c1ccc(N(C)C2CC3CCCC(C2)N3C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C25H33ClN4O3/c1-25(2,3)33-24(31)30-17-7-6-8-18(30)15-19(14-17)29(4)23-12-11-21(27-28-23)20-10-9-16(26)13-22(20)32-5/h9-13,17-19H,6-8,14-15H2,1-5H3
InChIKeyOTNGUMISVVRTQI-UHFFFAOYSA-N
MW473.02 g/mol
LogP5.56
Rot. Bonds4

About tert-butyl 3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 155041732) has the molecular formula C25H33ClN4O3 and a molecular weight of 473.02 g/mol. Its IUPAC name is tert-butyl 3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID155041732
Molecular FormulaC25H33ClN4O3
Molecular Weight473.02 g/mol
Exact Mass472.22
IUPAC Nametert-butyl 3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1cc(Cl)ccc1-c1ccc(N(C)C2CC3CCCC(C2)N3C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C25H33ClN4O3/c1-25(2,3)33-24(31)30-17-7-6-8-18(30)15-19(14-17)29(4)23-12-11-21(27-28-23)20-10-9-16(26)13-22(20)32-5/h9-13,17-19H,6-8,14-15H2,1-5H3
InChIKeyOTNGUMISVVRTQI-UHFFFAOYSA-N
XLogP5.56
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.02
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (1S,2R,3R,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154676930
tert-butyl (1S,5R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 175703244
tert-butyl 2-fluoro-3-[[6-(4-formyl-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 155047235
tert-butyl (1S,2S,3S,5S)-3-[[6-[4-(difluoromethyl)-2-methoxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 155046988
(1R,2S,3S,5S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 155047295
tert-butyl 3-[[6-[4-fluoro-6-methoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175793133
tert-butyl (1R,5S)-3-[methyl-[6-[4-(triazol-1-yl)-1H-indazol-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175780614
tert-butyl 3-[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 155047694
tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 176661875
tert-butyl (1R,5S)-3-[[6-[6-methoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrazin-2-yl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175793057
tert-butyl (1S,5R)-3-[(5-bromo-6-methoxycarbonyl-2-pyridinyl)-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175900446
tert-butyl (1S,5R)-3-[[6-[6-ethoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175793088

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 155041732) is tert-butyl 3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1cc(Cl)ccc1-c1ccc(N(C)C2CC3CCCC(C2)N3C(=O)OC(C)(C)C)nn1.
What is the InChIKey of tert-butyl 3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is OTNGUMISVVRTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O3/c1-25(2,3)33-24(31)30-17-7-6-8-18(30)15-19(14-17)29(4)23-12-11-21(27-28-23)20-10-9-16(26)13-22(20)32-5/h9-13,17-19H,6-8,14-15H2,1-5H3.
What are the key properties of tert-butyl 3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 473.02 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 155041732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).