(1R,2S,3S,5S)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide

C24H27ClN2O3 — CID 16747876

IUPAC(1R,2S,3S,5S)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCOc1ccc(C(=O)CNC(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)C[C@@H]3CC[C@H]2N3C)cc1
InChIInChI=1S/C24H27ClN2O3/c1-27-18-9-12-21(27)23(20(13-18)15-3-7-17(25)8-4-15)24(29)26-14-22(28)16-5-10-19(30-2)11-6-16/h3-8,10-11,18,20-21,23H,9,12-14H2,1-2H3,(H,26,29)/t18-,20+,21+,23-/m0/s1
InChIKeyIKZJFLFVMGXFQR-NQAVQENRSA-N
MW426.94 g/mol
LogP3.91
Rot. Bonds6

About (1R,2S,3S,5S)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide

(1R,2S,3S,5S)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 16747876) has the molecular formula C24H27ClN2O3 and a molecular weight of 426.94 g/mol. Its IUPAC name is (1R,2S,3S,5S)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3S,5S)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
PubChem CID16747876
Molecular FormulaC24H27ClN2O3
Molecular Weight426.94 g/mol
Exact Mass426.17
IUPAC Name(1R,2S,3S,5S)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCOc1ccc(C(=O)CNC(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)C[C@@H]3CC[C@H]2N3C)cc1
InChIInChI=1S/C24H27ClN2O3/c1-27-18-9-12-21(27)23(20(13-18)15-3-7-17(25)8-4-15)24(29)26-14-22(28)16-5-10-19(30-2)11-6-16/h3-8,10-11,18,20-21,23H,9,12-14H2,1-2H3,(H,26,29)/t18-,20+,21+,23-/m0/s1
InChIKeyIKZJFLFVMGXFQR-NQAVQENRSA-N
XLogP3.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.94
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbohydrazide
CID 59919631
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015
(2S,3S)-3-(4-chlorophenyl)-N-[4-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 46226543
(2S,3R)-3-(3,4-dichlorophenyl)-N-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 11959202
(2S,3S)-N-[2,3-bis(2-sulfanylethylamino)propyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 59957969
cyclopropyl (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71095069
cyclobutyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 44588021
[(2R)-1-(18F)fluoropropan-2-yl] (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10497263
[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methyl carbonate
CID 59919556
N-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopropanecarboxamide
CID 94261270
(2R,3S)-N-(2-fluoroethyl)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 91125588
(2,3,4,5,6-pentadeuteriophenyl) (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 162642478

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5S)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (1R,2S,3S,5S)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide (CID 16747876) is (1R,2S,3S,5S)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (1R,2S,3S,5S)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (1R,2S,3S,5S)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide is COc1ccc(C(=O)CNC(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)C[C@@H]3CC[C@H]2N3C)cc1.
What is the InChIKey of (1R,2S,3S,5S)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is IKZJFLFVMGXFQR-NQAVQENRSA-N. The full InChI is InChI=1S/C24H27ClN2O3/c1-27-18-9-12-21(27)23(20(13-18)15-3-7-17(25)8-4-15)24(29)26-14-22(28)16-5-10-19(30-2)11-6-16/h3-8,10-11,18,20-21,23H,9,12-14H2,1-2H3,(H,26,29)/t18-,20+,21+,23-/m0/s1.
What are the key properties of (1R,2S,3S,5S)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
(1R,2S,3S,5S)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 426.94 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5S)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 16747876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).