(1S,5R)-N-(6-chloropyridazin-3-yl)-9-[(4-methoxyphenyl)methyl]-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-amine

C22H29ClN4O — CID 154983376

IUPAC(1S,5R)-N-(6-chloropyridazin-3-yl)-9-[(4-methoxyphenyl)methyl]-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCOc1ccc(CN2[C@@]3(C)CCC[C@]2(C)CC(Nc2ccc(Cl)nn2)C3)cc1
InChIInChI=1S/C22H29ClN4O/c1-21-11-4-12-22(2,27(21)15-16-5-7-18(28-3)8-6-16)14-17(13-21)24-20-10-9-19(23)25-26-20/h5-10,17H,4,11-15H2,1-3H3,(H,24,26)/t17?,21-,22+
InChIKeySBRJOVZYPHHMJT-IVXOOFBDSA-N
MW400.95 g/mol
LogP4.92
Rot. Bonds5

About (1S,5R)-N-(6-chloropyridazin-3-yl)-9-[(4-methoxyphenyl)methyl]-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-amine

(1S,5R)-N-(6-chloropyridazin-3-yl)-9-[(4-methoxyphenyl)methyl]-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 154983376) has the molecular formula C22H29ClN4O and a molecular weight of 400.95 g/mol. Its IUPAC name is (1S,5R)-N-(6-chloropyridazin-3-yl)-9-[(4-methoxyphenyl)methyl]-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound Name(1S,5R)-N-(6-chloropyridazin-3-yl)-9-[(4-methoxyphenyl)methyl]-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID154983376
Molecular FormulaC22H29ClN4O
Molecular Weight400.95 g/mol
Exact Mass400.20
IUPAC Name(1S,5R)-N-(6-chloropyridazin-3-yl)-9-[(4-methoxyphenyl)methyl]-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCOc1ccc(CN2[C@@]3(C)CCC[C@]2(C)CC(Nc2ccc(Cl)nn2)C3)cc1
InChIInChI=1S/C22H29ClN4O/c1-21-11-4-12-22(2,27(21)15-16-5-7-18(28-3)8-6-16)14-17(13-21)24-20-10-9-19(23)25-26-20/h5-10,17H,4,11-15H2,1-3H3,(H,24,26)/t17?,21-,22+
InChIKeySBRJOVZYPHHMJT-IVXOOFBDSA-N
XLogP4.92
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,5R)-N-(6-chloropyridazin-3-yl)-9-[(4-methoxyphenyl)methyl]-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-amine with MolForge

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Related Compounds

(1S,5R)-9-[(4-methoxyphenyl)methyl]-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 154598891
N-[6-(cyclopentylamino)pyridazin-3-yl]-2-(4-methoxyphenyl)acetamide
CID 113038853
(1S,2S,5R)-2-fluoro-9-[(4-methoxyphenyl)methyl]-N,1,5-trimethyl-9-azabicyclo[3.3.1]nonan-3-imine
CID 167369064
N-cyclopropyl-5-methoxypyridin-2-amine
CID 106503930
N-(azetidin-3-yl)-5-methoxypyridin-2-amine
CID 106504454
6-(cyclopentylamino)-N-[2-(4-methoxyphenyl)ethyl]pyridazine-3-carboxamide
CID 109112117
N-(6-chloropyridazin-3-yl)-2-(2,2-dimethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 167431537
N-[6-(cycloheptylamino)pyridazin-3-yl]-4-methoxybenzenesulfonamide
CID 16941956
6-chloro-N-(oxepan-4-yl)pyridazin-3-amine
CID 130698743
methyl 5-[(4-methoxyphenyl)methyl]-7-oxo-5-azaspiro[3.4]octane-8-carboxylate
CID 164871257
(E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide
CID 87637028
6-chloro-N-(5-fluoropiperidin-3-yl)pyridazin-3-amine
CID 155284837

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-(6-chloropyridazin-3-yl)-9-[(4-methoxyphenyl)methyl]-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of (1S,5R)-N-(6-chloropyridazin-3-yl)-9-[(4-methoxyphenyl)methyl]-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-amine (CID 154983376) is (1S,5R)-N-(6-chloropyridazin-3-yl)-9-[(4-methoxyphenyl)methyl]-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for (1S,5R)-N-(6-chloropyridazin-3-yl)-9-[(4-methoxyphenyl)methyl]-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for (1S,5R)-N-(6-chloropyridazin-3-yl)-9-[(4-methoxyphenyl)methyl]-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-amine is COc1ccc(CN2[C@@]3(C)CCC[C@]2(C)CC(Nc2ccc(Cl)nn2)C3)cc1.
What is the InChIKey of (1S,5R)-N-(6-chloropyridazin-3-yl)-9-[(4-methoxyphenyl)methyl]-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is SBRJOVZYPHHMJT-IVXOOFBDSA-N. The full InChI is InChI=1S/C22H29ClN4O/c1-21-11-4-12-22(2,27(21)15-16-5-7-18(28-3)8-6-16)14-17(13-21)24-20-10-9-19(23)25-26-20/h5-10,17H,4,11-15H2,1-3H3,(H,24,26)/t17?,21-,22+.
What are the key properties of (1S,5R)-N-(6-chloropyridazin-3-yl)-9-[(4-methoxyphenyl)methyl]-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-amine?
(1S,5R)-N-(6-chloropyridazin-3-yl)-9-[(4-methoxyphenyl)methyl]-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 400.95 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-(6-chloropyridazin-3-yl)-9-[(4-methoxyphenyl)methyl]-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 154983376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).