(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

C19H18Cl2N2O4 — CID 164517670

IUPAC(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
SMILESCc1cc([C@H]2[C@H]3O[C@@H]([C@H](O)[C@@H]3O)[C@@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)ccn1
InChIInChI=1S/C19H18Cl2N2O4/c1-8-6-9(4-5-22-8)13-14(18-16(25)15(24)17(13)27-18)19(26)23-10-2-3-11(20)12(21)7-10/h2-7,13-18,24-25H,1H3,(H,23,26)/t13-,14-,15+,16-,17-,18-/m1/s1
InChIKeyXIDNRTOVJNXRHJ-OOOWVJFSSA-N
MW409.27 g/mol
LogP2.54
Rot. Bonds3

About (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

(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 (PubChem CID 164517670) has the molecular formula C19H18Cl2N2O4 and a molecular weight of 409.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164517670
Molecular FormulaC19H18Cl2N2O4
Molecular Weight409.27 g/mol
Exact Mass408.06
IUPAC Name(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
SMILESCc1cc([C@H]2[C@H]3O[C@@H]([C@H](O)[C@@H]3O)[C@@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)ccn1
InChIInChI=1S/C19H18Cl2N2O4/c1-8-6-9(4-5-22-8)13-14(18-16(25)15(24)17(13)27-18)19(26)23-10-2-3-11(20)12(21)7-10/h2-7,13-18,24-25H,1H3,(H,23,26)/t13-,14-,15+,16-,17-,18-/m1/s1
InChIKeyXIDNRTOVJNXRHJ-OOOWVJFSSA-N
XLogP2.54
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
N-(3,4-dichlorophenyl)-4,7-dihydroxy-2-(2-methyl-4-pyridinyl)bicyclo[4.1.0]heptane-3-carboxamide
CID 166828922
(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-(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
(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
(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 137357674
N-(4,5-dichloro-2-pyridinyl)-5-hydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 153257183
(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,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,6S,7S)-N-(3,4-dichlorophenyl)-7-(2-fluoropyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
CID 153408686
(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 150416819
N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 156654677

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc([C@H]2[C@H]3O[C@@H]([C@H](O)[C@@H]3O)[C@@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)ccn1.
What is the InChIKey of (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?
The InChIKey is XIDNRTOVJNXRHJ-OOOWVJFSSA-N. The full InChI is InChI=1S/C19H18Cl2N2O4/c1-8-6-9(4-5-22-8)13-14(18-16(25)15(24)17(13)27-18)19(26)23-10-2-3-11(20)12(21)7-10/h2-7,13-18,24-25H,1H3,(H,23,26)/t13-,14-,15+,16-,17-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 409.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164517670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).