6-chloropyridine-3-carbonyl chloride;(6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;dichloromethane;(1S,4S)-2-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane

C49H63Cl5N6O4 — CID 159757207

IUPAC6-chloropyridine-3-carbonyl chloride;(6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;dichloromethane;(1S,4S)-2-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCCCOc1ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3)c(C)c1C.CCCOc1ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(Cl)nc2)c(C)c1C.ClCCl.O=C(Cl)c1ccc(Cl)nc1
InChIInChI=1S/C24H30ClN3O2.C18H28N2O.C6H3Cl2NO.CH2Cl2/c1-5-10-30-22-8-7-21(15(2)16(22)3)17(4)27-13-20-11-19(27)14-28(20)24(29)18-6-9-23(25)26-12-18;1-5-8-21-18-7-6-17(12(2)13(18)3)14(4)20-11-15-9-16(20)10-19-15;7-5-2-1-4(3-9-5)6(8)10;2-1-3/h6-9,12,17,19-20H,5,10-11,13-14H2,1-4H3;6-7,14-16,19H,5,8-11H2,1-4H3;1-3H;1H2/t17-,19-,20-;14-,15-,16-;;/m00../s1
InChIKeyNEKNCVUFDBKXTR-IKNWNESDSA-N
MW977.35 g/mol
LogP11.54
Rot. Bonds12

About 6-chloropyridine-3-carbonyl chloride;(6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;dichloromethane;(1S,4S)-2-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane

6-chloropyridine-3-carbonyl chloride;(6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;dichloromethane;(1S,4S)-2-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 159757207) has the molecular formula C49H63Cl5N6O4 and a molecular weight of 977.35 g/mol. Its IUPAC name is 6-chloropyridine-3-carbonyl chloride;(6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;dichloromethane;(1S,4S)-2-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name6-chloropyridine-3-carbonyl chloride;(6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;dichloromethane;(1S,4S)-2-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID159757207
Molecular FormulaC49H63Cl5N6O4
Molecular Weight977.35 g/mol
Exact Mass974.34
IUPAC Name6-chloropyridine-3-carbonyl chloride;(6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;dichloromethane;(1S,4S)-2-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCCCOc1ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3)c(C)c1C.CCCOc1ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(Cl)nc2)c(C)c1C.ClCCl.O=C(Cl)c1ccc(Cl)nc1
InChIInChI=1S/C24H30ClN3O2.C18H28N2O.C6H3Cl2NO.CH2Cl2/c1-5-10-30-22-8-7-21(15(2)16(22)3)17(4)27-13-20-11-19(27)14-28(20)24(29)18-6-9-23(25)26-12-18;1-5-8-21-18-7-6-17(12(2)13(18)3)14(4)20-11-15-9-16(20)10-19-15;7-5-2-1-4(3-9-5)6(8)10;2-1-3/h6-9,12,17,19-20H,5,10-11,13-14H2,1-4H3;6-7,14-16,19H,5,8-11H2,1-4H3;1-3H;1H2/t17-,19-,20-;14-,15-,16-;;/m00../s1
InChIKeyNEKNCVUFDBKXTR-IKNWNESDSA-N
XLogP11.54
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.35
LogP ≤ 511.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6-chloropyridine-3-carbonyl chloride;(6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;dichloromethane;(1S,4S)-2-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane with MolForge

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Related Compounds

(6-chloro-3-pyridinyl)-[(1S)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 143169362
(6-chloro-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 58589174
(6-ethyl-3-pyridinyl)-[(1R,4R)-5-[(1S)-1-[4-[(3S)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 58588838
[(1R,4R)-5-[(1S)-1-(4-ethoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 58589019
[(1R,4R)-5-[(1S)-1-[4-[(3R)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 58588773
[(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 58588638
[(1R,4R)-5-[(1S)-1-[4-(2-hydroxy-2-methylpropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 58588786
[(1S,4S)-5-[(1R)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(6-methylsulfanyl-3-pyridinyl)methanone
CID 69444819
2-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]-N,N-dimethylacetamide
CID 58588895
[(1S,4S)-5-[(1R)-1-[4-(3-methoxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 90826895
[(1R,4R)-5-[(1S)-1-[4-[3-(3-hydroxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 58588844
[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 58589258

Frequently Asked Questions

What is the IUPAC name of 6-chloropyridine-3-carbonyl chloride;(6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;dichloromethane;(1S,4S)-2-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 6-chloropyridine-3-carbonyl chloride;(6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;dichloromethane;(1S,4S)-2-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane (CID 159757207) is 6-chloropyridine-3-carbonyl chloride;(6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;dichloromethane;(1S,4S)-2-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 6-chloropyridine-3-carbonyl chloride;(6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;dichloromethane;(1S,4S)-2-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 6-chloropyridine-3-carbonyl chloride;(6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;dichloromethane;(1S,4S)-2-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane is CCCOc1ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3)c(C)c1C.CCCOc1ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(Cl)nc2)c(C)c1C.ClCCl.O=C(Cl)c1ccc(Cl)nc1.
What is the InChIKey of 6-chloropyridine-3-carbonyl chloride;(6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;dichloromethane;(1S,4S)-2-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is NEKNCVUFDBKXTR-IKNWNESDSA-N. The full InChI is InChI=1S/C24H30ClN3O2.C18H28N2O.C6H3Cl2NO.CH2Cl2/c1-5-10-30-22-8-7-21(15(2)16(22)3)17(4)27-13-20-11-19(27)14-28(20)24(29)18-6-9-23(25)26-12-18;1-5-8-21-18-7-6-17(12(2)13(18)3)14(4)20-11-15-9-16(20)10-19-15;7-5-2-1-4(3-9-5)6(8)10;2-1-3/h6-9,12,17,19-20H,5,10-11,13-14H2,1-4H3;6-7,14-16,19H,5,8-11H2,1-4H3;1-3H;1H2/t17-,19-,20-;14-,15-,16-;;/m00../s1.
What are the key properties of 6-chloropyridine-3-carbonyl chloride;(6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;dichloromethane;(1S,4S)-2-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane?
6-chloropyridine-3-carbonyl chloride;(6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;dichloromethane;(1S,4S)-2-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 977.35 g/mol, XLogP of 11.54, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloropyridine-3-carbonyl chloride;(6-chloro-3-pyridinyl)-[(1S,4S)-5-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;dichloromethane;(1S,4S)-2-[(1S)-1-(2,3-dimethyl-4-propoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 159757207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).