(1R,3S,5S)-1-tert-butyl-3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C24H31ClN4O3 — CID 154983395

IUPAC(1R,3S,5S)-1-tert-butyl-3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOc1cc(Cl)ccc1-c1ccc(N(C)[C@H]2C[C@@H]3CC[C@](C(C)(C)C)(C2)N3C(=O)O)nn1
InChIInChI=1S/C24H31ClN4O3/c1-23(2,3)24-11-10-16(29(24)22(30)31)13-17(14-24)28(4)21-9-8-19(26-27-21)18-7-6-15(25)12-20(18)32-5/h6-9,12,16-17H,10-11,13-14H2,1-5H3,(H,30,31)/t16-,17-,24+/m0/s1
InChIKeyRCPLJWSVWUQWRI-WOGXIUBCSA-N
MW458.99 g/mol
LogP5.33
Rot. Bonds4

About (1R,3S,5S)-1-tert-butyl-3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

(1R,3S,5S)-1-tert-butyl-3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 154983395) has the molecular formula C24H31ClN4O3 and a molecular weight of 458.99 g/mol. Its IUPAC name is (1R,3S,5S)-1-tert-butyl-3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,5S)-1-tert-butyl-3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID154983395
Molecular FormulaC24H31ClN4O3
Molecular Weight458.99 g/mol
Exact Mass458.21
IUPAC Name(1R,3S,5S)-1-tert-butyl-3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOc1cc(Cl)ccc1-c1ccc(N(C)[C@H]2C[C@@H]3CC[C@](C(C)(C)C)(C2)N3C(=O)O)nn1
InChIInChI=1S/C24H31ClN4O3/c1-23(2,3)24-11-10-16(29(24)22(30)31)13-17(14-24)28(4)21-9-8-19(26-27-21)18-7-6-15(25)12-20(18)32-5/h6-9,12,16-17H,10-11,13-14H2,1-5H3,(H,30,31)/t16-,17-,24+/m0/s1
InChIKeyRCPLJWSVWUQWRI-WOGXIUBCSA-N
XLogP5.33
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.99
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,3S,5S)-1-tert-butyl-3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Related Compounds

tert-butyl 3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 155041732
(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
[(1S,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 167388998
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
3-[[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 175842115
tert-butyl 2-fluoro-3-[[6-(4-formyl-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 155047235
6-[5-chloro-2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridazin-3-amine
CID 86710667
(5R)-3-[[6-[2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 155074734
(1S,5R)-3-[[6-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 154983381
5-chloro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol;5-pyrazol-1-yl-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol
CID 137197195
6-(4-imidazo[1,2-a]pyrazin-3-yl-2-methoxyphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridazin-3-amine
CID 86710728
1-[5-(4-chloro-2-methoxyphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
CID 81155595

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-1-tert-butyl-3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1R,3S,5S)-1-tert-butyl-3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 154983395) is (1R,3S,5S)-1-tert-butyl-3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1R,3S,5S)-1-tert-butyl-3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1R,3S,5S)-1-tert-butyl-3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is COc1cc(Cl)ccc1-c1ccc(N(C)[C@H]2C[C@@H]3CC[C@](C(C)(C)C)(C2)N3C(=O)O)nn1.
What is the InChIKey of (1R,3S,5S)-1-tert-butyl-3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is RCPLJWSVWUQWRI-WOGXIUBCSA-N. The full InChI is InChI=1S/C24H31ClN4O3/c1-23(2,3)24-11-10-16(29(24)22(30)31)13-17(14-24)28(4)21-9-8-19(26-27-21)18-7-6-15(25)12-20(18)32-5/h6-9,12,16-17H,10-11,13-14H2,1-5H3,(H,30,31)/t16-,17-,24+/m0/s1.
What are the key properties of (1R,3S,5S)-1-tert-butyl-3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1R,3S,5S)-1-tert-butyl-3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 458.99 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-1-tert-butyl-3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 154983395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).