tert-butyl 9-(3-chloro-6-methoxypyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate

C19H26ClN3O4 — CID 146602552

IUPACtert-butyl 9-(3-chloro-6-methoxypyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
SMILESCOc1ccc(Cl)c(C(=O)N2C3CCC2CN(C(=O)OC(C)(C)C)CC3)n1
InChIInChI=1S/C19H26ClN3O4/c1-19(2,3)27-18(25)22-10-9-12-5-6-13(11-22)23(12)17(24)16-14(20)7-8-15(21-16)26-4/h7-8,12-13H,5-6,9-11H2,1-4H3
InChIKeyOXODIHRWXBAHFR-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.36
Rot. Bonds2

About tert-butyl 9-(3-chloro-6-methoxypyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate

tert-butyl 9-(3-chloro-6-methoxypyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate (PubChem CID 146602552) has the molecular formula C19H26ClN3O4 and a molecular weight of 395.89 g/mol. Its IUPAC name is tert-butyl 9-(3-chloro-6-methoxypyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(3-chloro-6-methoxypyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
PubChem CID146602552
Molecular FormulaC19H26ClN3O4
Molecular Weight395.89 g/mol
Exact Mass395.16
IUPAC Nametert-butyl 9-(3-chloro-6-methoxypyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
SMILESCOc1ccc(Cl)c(C(=O)N2C3CCC2CN(C(=O)OC(C)(C)C)CC3)n1
InChIInChI=1S/C19H26ClN3O4/c1-19(2,3)27-18(25)22-10-9-12-5-6-13(11-22)23(12)17(24)16-14(20)7-8-15(21-16)26-4/h7-8,12-13H,5-6,9-11H2,1-4H3
InChIKeyOXODIHRWXBAHFR-UHFFFAOYSA-N
XLogP3.36
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 9-(3-chloro-6-methoxypyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-3-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

(3-chloro-6-methoxy-2-pyridinyl)-(3,9-diazabicyclo[4.2.1]nonan-9-yl)methanone;hydrochloride
CID 156759443
tert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 11558996
tert-butyl 9-(2-fluorobenzoyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 137362141
methyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate
CID 156730457
tert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 169498413
tert-butyl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545171
tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(4-methoxybenzoyl)-methylamino]piperidine-1-carboxylate
CID 86631352
tert-butyl 3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170743607
tert-butyl (1S,6R)-3-[2-(2-methoxyethoxy)benzoyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 97221979
tert-butyl (1S,5R)-3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 51039789
5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid
CID 146504184
tert-butyl 3-(6-chloropyridazin-3-yl)oxypyrrolidine-1-carboxylate
CID 71629716

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(3-chloro-6-methoxypyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 9-(3-chloro-6-methoxypyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate (CID 146602552) is tert-butyl 9-(3-chloro-6-methoxypyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-(3-chloro-6-methoxypyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 9-(3-chloro-6-methoxypyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate is COc1ccc(Cl)c(C(=O)N2C3CCC2CN(C(=O)OC(C)(C)C)CC3)n1.
What is the InChIKey of tert-butyl 9-(3-chloro-6-methoxypyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate?
The InChIKey is OXODIHRWXBAHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O4/c1-19(2,3)27-18(25)22-10-9-12-5-6-13(11-22)23(12)17(24)16-14(20)7-8-15(21-16)26-4/h7-8,12-13H,5-6,9-11H2,1-4H3.
What are the key properties of tert-butyl 9-(3-chloro-6-methoxypyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate?
tert-butyl 9-(3-chloro-6-methoxypyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate has a molecular weight of 395.89 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(3-chloro-6-methoxypyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate is sourced from PubChem (CID 146602552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).