(1S,5R,6R,7S)-N-(5,6-dichloro-3-pyridinyl)-3-methyl-7-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide

C19H17Cl2N3O2 — CID 166828991

IUPAC(1S,5R,6R,7S)-N-(5,6-dichloro-3-pyridinyl)-3-methyl-7-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
SMILESCC1C2C1[C@@H]1O[C@H]2[C@H](C(=O)Nc2cnc(Cl)c(Cl)c2)[C@H]1c1ccncc1
InChIInChI=1S/C19H17Cl2N3O2/c1-8-12-13(8)17-15(14(16(12)26-17)9-2-4-22-5-3-9)19(25)24-10-6-11(20)18(21)23-7-10/h2-8,12-17H,1H3,(H,24,25)/t8?,12?,13?,14-,15-,16+,17-/m1/s1
InChIKeyCEJYALRUXKMULW-YZLPKOKFSA-N
MW390.27 g/mol
LogP3.79
Rot. Bonds3

About (1S,5R,6R,7S)-N-(5,6-dichloro-3-pyridinyl)-3-methyl-7-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide

(1S,5R,6R,7S)-N-(5,6-dichloro-3-pyridinyl)-3-methyl-7-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide (PubChem CID 166828991) has the molecular formula C19H17Cl2N3O2 and a molecular weight of 390.27 g/mol. Its IUPAC name is (1S,5R,6R,7S)-N-(5,6-dichloro-3-pyridinyl)-3-methyl-7-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6R,7S)-N-(5,6-dichloro-3-pyridinyl)-3-methyl-7-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
PubChem CID166828991
Molecular FormulaC19H17Cl2N3O2
Molecular Weight390.27 g/mol
Exact Mass389.07
IUPAC Name(1S,5R,6R,7S)-N-(5,6-dichloro-3-pyridinyl)-3-methyl-7-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
SMILESCC1C2C1[C@@H]1O[C@H]2[C@H](C(=O)Nc2cnc(Cl)c(Cl)c2)[C@H]1c1ccncc1
InChIInChI=1S/C19H17Cl2N3O2/c1-8-12-13(8)17-15(14(16(12)26-17)9-2-4-22-5-3-9)19(25)24-10-6-11(20)18(21)23-7-10/h2-8,12-17H,1H3,(H,24,25)/t8?,12?,13?,14-,15-,16+,17-/m1/s1
InChIKeyCEJYALRUXKMULW-YZLPKOKFSA-N
XLogP3.79
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,5R,6R,7S)-N-(5,6-dichloro-3-pyridinyl)-3-methyl-7-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide with MolForge

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Related Compounds

(3R)-N-(5,6-dichloro-3-pyridinyl)-3-methyl-7-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
CID 142490151
(1S,5R,6R,7S)-N-(6-methoxy-3-pyridinyl)-3-methyl-7-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide;molecular hydrogen
CID 142490052
(1R,2S,3S,4R,5S)-N-(5,6-dichloro-3-pyridinyl)-5-hydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,3R,4S,5R)-N-(5,6-dichloro-3-pyridinyl)-5-hydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 159292561
(1R,2R,3S,4R,5S,6R)-N-(3,4-dichlorophenyl)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 164517670
(1R,2S,3R,4S)-N-(3,4-dichlorophenyl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510777
(1S,2S,4R,5R,6R,7S)-N-(3,4-dichlorophenyl)-7-(2-methylpyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
CID 153408648
(1S,2S,4R,5R,6S,7S)-N-(3,4-dichlorophenyl)-7-(2-fluoropyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
CID 153408686
N-(4-chloro-3-fluorophenyl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 140793439
(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-[2-(dimethylamino)pyrimidin-5-yl]-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 151515670
(1S,2S,4R,5R,6R,7S)-N-(4-chloro-3-cyanophenyl)-7-(2-methyl-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
CID 150243371
(1R,2S,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,3R,4S,5R)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 157052932
(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-methoxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 151457872

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,7S)-N-(5,6-dichloro-3-pyridinyl)-3-methyl-7-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide?
The IUPAC name of (1S,5R,6R,7S)-N-(5,6-dichloro-3-pyridinyl)-3-methyl-7-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide (CID 166828991) is (1S,5R,6R,7S)-N-(5,6-dichloro-3-pyridinyl)-3-methyl-7-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide.
What is the SMILES notation for (1S,5R,6R,7S)-N-(5,6-dichloro-3-pyridinyl)-3-methyl-7-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide?
The canonical SMILES for (1S,5R,6R,7S)-N-(5,6-dichloro-3-pyridinyl)-3-methyl-7-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide is CC1C2C1[C@@H]1O[C@H]2[C@H](C(=O)Nc2cnc(Cl)c(Cl)c2)[C@H]1c1ccncc1.
What is the InChIKey of (1S,5R,6R,7S)-N-(5,6-dichloro-3-pyridinyl)-3-methyl-7-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide?
The InChIKey is CEJYALRUXKMULW-YZLPKOKFSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2/c1-8-12-13(8)17-15(14(16(12)26-17)9-2-4-22-5-3-9)19(25)24-10-6-11(20)18(21)23-7-10/h2-8,12-17H,1H3,(H,24,25)/t8?,12?,13?,14-,15-,16+,17-/m1/s1.
What are the key properties of (1S,5R,6R,7S)-N-(5,6-dichloro-3-pyridinyl)-3-methyl-7-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide?
(1S,5R,6R,7S)-N-(5,6-dichloro-3-pyridinyl)-3-methyl-7-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide has a molecular weight of 390.27 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,7S)-N-(5,6-dichloro-3-pyridinyl)-3-methyl-7-pyridin-4-yl-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide is sourced from PubChem (CID 166828991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).